Proton transfer in ammonia cluster cations: molecular dynamics in a self consistent field View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1991-12

AUTHORS

J. C. Greer, R. Ahlrichs, I. V. Hertel

ABSTRACT

A theoretical study of the energetics and intramolecular dynamics for ammonia cluster cations (NH3)2+ and (NH3)3+ is presented. The proton transfer mechanism after a vertical ionisation is followed in detail. Structural and energetic calculations are performed near the Hartree-Fock self consistent field (HF-SCF) limit; all open shell calculations are spin restricted (RHF). The calculations reconcile experimental results from thermochemical and photoionisation measurements: discrepancies in the energetics are shown to be due to the probing of different regions of the potential energy surface (PES). For the dynamics calculations, it is impractical to determine a large region of the multidimensional PES and then integrate Newton's equations. The calculations therefore incorporate a quantum mechanical determination of the electronic energy of the system after each time increment while nuclear degrees of freedom are handled classically. In this way, the classical reaction path across the Born-Oppenheimer surface is obtained. More... »

PAGES

413-426

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf01426607

DOI

http://dx.doi.org/10.1007/bf01426607

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1040068496


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0202", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Atomic, Molecular, Nuclear, Particle and Plasma Physics", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/02", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Physical Sciences", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "University of Freiburg", 
          "id": "https://www.grid.ac/institutes/grid.5963.9", 
          "name": [
            "Fakult\u00e4t f\u00fcr Physik, Albert-Ludwigs-Universit\u00e4t, Hermann-Herder-Strasse 3, W-7800, Freiburg, Federal Republic of Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Greer", 
        "givenName": "J. C.", 
        "id": "sg:person.0626255773.64", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0626255773.64"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Karlsruhe Institute of Technology", 
          "id": "https://www.grid.ac/institutes/grid.7892.4", 
          "name": [
            "Institut f\u00fcr Physikalische Chemie und Elektrochemie, Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Karlsruhe, Kaiserstrasse 12, W-7500, Karlsruhe, Federal Republic of Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Ahlrichs", 
        "givenName": "R.", 
        "id": "sg:person.0605513506.08", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0605513506.08"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "University of Freiburg", 
          "id": "https://www.grid.ac/institutes/grid.5963.9", 
          "name": [
            "Fakult\u00e4t f\u00fcr Physik, Albert-Ludwigs-Universit\u00e4t, Hermann-Herder-Strasse 3, W-7800, Freiburg, Federal Republic of Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Hertel", 
        "givenName": "I. V.", 
        "id": "sg:person.01141637677.41", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01141637677.41"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "https://doi.org/10.1080/00268978600100891", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1005438444"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0009-2614(84)80193-1", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1008034549"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0009-2614(89)85118-8", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1008842527"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/bf01425768", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1008894666", 
          "https://doi.org/10.1007/bf01425768"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/bf01425768", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1008894666", 
          "https://doi.org/10.1007/bf01425768"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0009-2614(85)87175-x", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1011309309"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1098/rsta.1959.0011", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1016482737"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0301-0104(88)85034-1", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1020689276"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0301-0104(89)80200-9", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1023600307"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0022-4073(70)90059-2", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1024367221"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0022-4073(70)90059-2", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1024367221"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0301-0104(86)87098-7", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1025670544"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1139/p57-134", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1027303997"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0009-2614(90)87050-2", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1030068992"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1080/00268977000101561", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1031262511"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0301-0104(88)85033-x", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1036819825"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/978-94-009-0945-8", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1038173981", 
          "https://doi.org/10.1007/978-94-009-0945-8"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/978-94-009-0945-8", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1038173981", 
          "https://doi.org/10.1007/978-94-009-0945-8"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0042-207x(83)90535-3", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1040822974"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0042-207x(83)90535-3", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1040822974"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1002/jcc.540100111", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1041204747"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/j100352a001", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055666458"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/j100357a002", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055666722"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/j100608a008", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055674033"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/j100848a061", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055682103"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1679664", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057755749"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1699114", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057769646"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.430331", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058008364"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.436113", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058014144"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.437233", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058015263"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.446147", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058024167"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.446148", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058024168"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.446189", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058024209"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.447241", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058025261"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.447319", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058025339"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.447756", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058025776"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.448303", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058026323"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.448517", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058026537"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.448849", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058026869"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.449331", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058027350"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.449566", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058027585"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.450143", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058028161"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.452161", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058030178"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.453945", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058031961"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.455427", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058033439"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.457783", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058035795"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.136.b864", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060429813"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.136.b864", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060429813"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.140.a1133", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060431417"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.140.a1133", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060431417"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.159.98", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060435896"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.159.98", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060435896"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrevlett.55.2471", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060792403"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrevlett.55.2471", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060792403"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrevlett.60.271", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060797174"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrevlett.60.271", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060797174"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrevlett.64.733", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060800952"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrevlett.64.733", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060800952"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1126/science.220.4598.671", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1062526985"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/978-3-642-73501-1_9", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1089497689", 
          "https://doi.org/10.1007/978-3-642-73501-1_9"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "1991-12", 
    "datePublishedReg": "1991-12-01", 
    "description": "A theoretical study of the energetics and intramolecular dynamics for ammonia cluster cations (NH3)2+ and (NH3)3+ is presented. The proton transfer mechanism after a vertical ionisation is followed in detail. Structural and energetic calculations are performed near the Hartree-Fock self consistent field (HF-SCF) limit; all open shell calculations are spin restricted (RHF). The calculations reconcile experimental results from thermochemical and photoionisation measurements: discrepancies in the energetics are shown to be due to the probing of different regions of the potential energy surface (PES). For the dynamics calculations, it is impractical to determine a large region of the multidimensional PES and then integrate Newton's equations. The calculations therefore incorporate a quantum mechanical determination of the electronic energy of the system after each time increment while nuclear degrees of freedom are handled classically. In this way, the classical reaction path across the Born-Oppenheimer surface is obtained.", 
    "genre": "research_article", 
    "id": "sg:pub.10.1007/bf01426607", 
    "inLanguage": [
      "en"
    ], 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1277743", 
        "issn": [
          "0178-7683", 
          "1431-5866"
        ], 
        "name": "Zeitschrift f\u00fcr Physik D Atoms,Molecules and Clusters", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "4", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "18"
      }
    ], 
    "name": "Proton transfer in ammonia cluster cations: molecular dynamics in a self consistent field", 
    "pagination": "413-426", 
    "productId": [
      {
        "name": "readcube_id", 
        "type": "PropertyValue", 
        "value": [
          "bedf57215a3bddc08e4620290b35334ec71fab3097264f4164728b99cf61fe38"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/bf01426607"
        ]
      }, 
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1040068496"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/bf01426607", 
      "https://app.dimensions.ai/details/publication/pub.1040068496"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2019-04-11T13:27", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000370_0000000370/records_46737_00000002.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "http://link.springer.com/10.1007%2FBF01426607"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/bf01426607'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/bf01426607'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/bf01426607'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/bf01426607'


 

This table displays all metadata directly associated to this object as RDF triples.

231 TRIPLES      21 PREDICATES      77 URIs      19 LITERALS      7 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/bf01426607 schema:about anzsrc-for:02
2 anzsrc-for:0202
3 schema:author N1b8d828733bc47288308e2aa3775b906
4 schema:citation sg:pub.10.1007/978-3-642-73501-1_9
5 sg:pub.10.1007/978-94-009-0945-8
6 sg:pub.10.1007/bf01425768
7 https://doi.org/10.1002/jcc.540100111
8 https://doi.org/10.1016/0009-2614(84)80193-1
9 https://doi.org/10.1016/0009-2614(85)87175-x
10 https://doi.org/10.1016/0009-2614(89)85118-8
11 https://doi.org/10.1016/0009-2614(90)87050-2
12 https://doi.org/10.1016/0022-4073(70)90059-2
13 https://doi.org/10.1016/0042-207x(83)90535-3
14 https://doi.org/10.1016/0301-0104(86)87098-7
15 https://doi.org/10.1016/0301-0104(88)85033-x
16 https://doi.org/10.1016/0301-0104(88)85034-1
17 https://doi.org/10.1016/0301-0104(89)80200-9
18 https://doi.org/10.1021/j100352a001
19 https://doi.org/10.1021/j100357a002
20 https://doi.org/10.1021/j100608a008
21 https://doi.org/10.1021/j100848a061
22 https://doi.org/10.1063/1.1679664
23 https://doi.org/10.1063/1.1699114
24 https://doi.org/10.1063/1.430331
25 https://doi.org/10.1063/1.436113
26 https://doi.org/10.1063/1.437233
27 https://doi.org/10.1063/1.446147
28 https://doi.org/10.1063/1.446148
29 https://doi.org/10.1063/1.446189
30 https://doi.org/10.1063/1.447241
31 https://doi.org/10.1063/1.447319
32 https://doi.org/10.1063/1.447756
33 https://doi.org/10.1063/1.448303
34 https://doi.org/10.1063/1.448517
35 https://doi.org/10.1063/1.448849
36 https://doi.org/10.1063/1.449331
37 https://doi.org/10.1063/1.449566
38 https://doi.org/10.1063/1.450143
39 https://doi.org/10.1063/1.452161
40 https://doi.org/10.1063/1.453945
41 https://doi.org/10.1063/1.455427
42 https://doi.org/10.1063/1.457783
43 https://doi.org/10.1080/00268977000101561
44 https://doi.org/10.1080/00268978600100891
45 https://doi.org/10.1098/rsta.1959.0011
46 https://doi.org/10.1103/physrev.136.b864
47 https://doi.org/10.1103/physrev.140.a1133
48 https://doi.org/10.1103/physrev.159.98
49 https://doi.org/10.1103/physrevlett.55.2471
50 https://doi.org/10.1103/physrevlett.60.271
51 https://doi.org/10.1103/physrevlett.64.733
52 https://doi.org/10.1126/science.220.4598.671
53 https://doi.org/10.1139/p57-134
54 schema:datePublished 1991-12
55 schema:datePublishedReg 1991-12-01
56 schema:description A theoretical study of the energetics and intramolecular dynamics for ammonia cluster cations (NH3)2+ and (NH3)3+ is presented. The proton transfer mechanism after a vertical ionisation is followed in detail. Structural and energetic calculations are performed near the Hartree-Fock self consistent field (HF-SCF) limit; all open shell calculations are spin restricted (RHF). The calculations reconcile experimental results from thermochemical and photoionisation measurements: discrepancies in the energetics are shown to be due to the probing of different regions of the potential energy surface (PES). For the dynamics calculations, it is impractical to determine a large region of the multidimensional PES and then integrate Newton's equations. The calculations therefore incorporate a quantum mechanical determination of the electronic energy of the system after each time increment while nuclear degrees of freedom are handled classically. In this way, the classical reaction path across the Born-Oppenheimer surface is obtained.
57 schema:genre research_article
58 schema:inLanguage en
59 schema:isAccessibleForFree false
60 schema:isPartOf N58d50239ad9b4394928eade7ffe0c462
61 N943c9a5264094b568401e76a6ffd7148
62 sg:journal.1277743
63 schema:name Proton transfer in ammonia cluster cations: molecular dynamics in a self consistent field
64 schema:pagination 413-426
65 schema:productId N9071cf81d2dd46949299555aa187c65a
66 Nca1a8f16a79c4ee0bef31dc711fc8a15
67 Ndbc4501ca428469f9a44f0f8b73ee01f
68 schema:sameAs https://app.dimensions.ai/details/publication/pub.1040068496
69 https://doi.org/10.1007/bf01426607
70 schema:sdDatePublished 2019-04-11T13:27
71 schema:sdLicense https://scigraph.springernature.com/explorer/license/
72 schema:sdPublisher Nee835b00c255447aa56af600f92ee233
73 schema:url http://link.springer.com/10.1007%2FBF01426607
74 sgo:license sg:explorer/license/
75 sgo:sdDataset articles
76 rdf:type schema:ScholarlyArticle
77 N1b8d828733bc47288308e2aa3775b906 rdf:first sg:person.0626255773.64
78 rdf:rest Na396b69560394e6bbf1d69ba19e292e5
79 N58d50239ad9b4394928eade7ffe0c462 schema:issueNumber 4
80 rdf:type schema:PublicationIssue
81 N9071cf81d2dd46949299555aa187c65a schema:name doi
82 schema:value 10.1007/bf01426607
83 rdf:type schema:PropertyValue
84 N943c9a5264094b568401e76a6ffd7148 schema:volumeNumber 18
85 rdf:type schema:PublicationVolume
86 Na396b69560394e6bbf1d69ba19e292e5 rdf:first sg:person.0605513506.08
87 rdf:rest Nafe5b6c15e814594af4ff5d321797384
88 Nafe5b6c15e814594af4ff5d321797384 rdf:first sg:person.01141637677.41
89 rdf:rest rdf:nil
90 Nca1a8f16a79c4ee0bef31dc711fc8a15 schema:name readcube_id
91 schema:value bedf57215a3bddc08e4620290b35334ec71fab3097264f4164728b99cf61fe38
92 rdf:type schema:PropertyValue
93 Ndbc4501ca428469f9a44f0f8b73ee01f schema:name dimensions_id
94 schema:value pub.1040068496
95 rdf:type schema:PropertyValue
96 Nee835b00c255447aa56af600f92ee233 schema:name Springer Nature - SN SciGraph project
97 rdf:type schema:Organization
98 anzsrc-for:02 schema:inDefinedTermSet anzsrc-for:
99 schema:name Physical Sciences
100 rdf:type schema:DefinedTerm
101 anzsrc-for:0202 schema:inDefinedTermSet anzsrc-for:
102 schema:name Atomic, Molecular, Nuclear, Particle and Plasma Physics
103 rdf:type schema:DefinedTerm
104 sg:journal.1277743 schema:issn 0178-7683
105 1431-5866
106 schema:name Zeitschrift für Physik D Atoms,Molecules and Clusters
107 rdf:type schema:Periodical
108 sg:person.01141637677.41 schema:affiliation https://www.grid.ac/institutes/grid.5963.9
109 schema:familyName Hertel
110 schema:givenName I. V.
111 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01141637677.41
112 rdf:type schema:Person
113 sg:person.0605513506.08 schema:affiliation https://www.grid.ac/institutes/grid.7892.4
114 schema:familyName Ahlrichs
115 schema:givenName R.
116 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0605513506.08
117 rdf:type schema:Person
118 sg:person.0626255773.64 schema:affiliation https://www.grid.ac/institutes/grid.5963.9
119 schema:familyName Greer
120 schema:givenName J. C.
121 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0626255773.64
122 rdf:type schema:Person
123 sg:pub.10.1007/978-3-642-73501-1_9 schema:sameAs https://app.dimensions.ai/details/publication/pub.1089497689
124 https://doi.org/10.1007/978-3-642-73501-1_9
125 rdf:type schema:CreativeWork
126 sg:pub.10.1007/978-94-009-0945-8 schema:sameAs https://app.dimensions.ai/details/publication/pub.1038173981
127 https://doi.org/10.1007/978-94-009-0945-8
128 rdf:type schema:CreativeWork
129 sg:pub.10.1007/bf01425768 schema:sameAs https://app.dimensions.ai/details/publication/pub.1008894666
130 https://doi.org/10.1007/bf01425768
131 rdf:type schema:CreativeWork
132 https://doi.org/10.1002/jcc.540100111 schema:sameAs https://app.dimensions.ai/details/publication/pub.1041204747
133 rdf:type schema:CreativeWork
134 https://doi.org/10.1016/0009-2614(84)80193-1 schema:sameAs https://app.dimensions.ai/details/publication/pub.1008034549
135 rdf:type schema:CreativeWork
136 https://doi.org/10.1016/0009-2614(85)87175-x schema:sameAs https://app.dimensions.ai/details/publication/pub.1011309309
137 rdf:type schema:CreativeWork
138 https://doi.org/10.1016/0009-2614(89)85118-8 schema:sameAs https://app.dimensions.ai/details/publication/pub.1008842527
139 rdf:type schema:CreativeWork
140 https://doi.org/10.1016/0009-2614(90)87050-2 schema:sameAs https://app.dimensions.ai/details/publication/pub.1030068992
141 rdf:type schema:CreativeWork
142 https://doi.org/10.1016/0022-4073(70)90059-2 schema:sameAs https://app.dimensions.ai/details/publication/pub.1024367221
143 rdf:type schema:CreativeWork
144 https://doi.org/10.1016/0042-207x(83)90535-3 schema:sameAs https://app.dimensions.ai/details/publication/pub.1040822974
145 rdf:type schema:CreativeWork
146 https://doi.org/10.1016/0301-0104(86)87098-7 schema:sameAs https://app.dimensions.ai/details/publication/pub.1025670544
147 rdf:type schema:CreativeWork
148 https://doi.org/10.1016/0301-0104(88)85033-x schema:sameAs https://app.dimensions.ai/details/publication/pub.1036819825
149 rdf:type schema:CreativeWork
150 https://doi.org/10.1016/0301-0104(88)85034-1 schema:sameAs https://app.dimensions.ai/details/publication/pub.1020689276
151 rdf:type schema:CreativeWork
152 https://doi.org/10.1016/0301-0104(89)80200-9 schema:sameAs https://app.dimensions.ai/details/publication/pub.1023600307
153 rdf:type schema:CreativeWork
154 https://doi.org/10.1021/j100352a001 schema:sameAs https://app.dimensions.ai/details/publication/pub.1055666458
155 rdf:type schema:CreativeWork
156 https://doi.org/10.1021/j100357a002 schema:sameAs https://app.dimensions.ai/details/publication/pub.1055666722
157 rdf:type schema:CreativeWork
158 https://doi.org/10.1021/j100608a008 schema:sameAs https://app.dimensions.ai/details/publication/pub.1055674033
159 rdf:type schema:CreativeWork
160 https://doi.org/10.1021/j100848a061 schema:sameAs https://app.dimensions.ai/details/publication/pub.1055682103
161 rdf:type schema:CreativeWork
162 https://doi.org/10.1063/1.1679664 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057755749
163 rdf:type schema:CreativeWork
164 https://doi.org/10.1063/1.1699114 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057769646
165 rdf:type schema:CreativeWork
166 https://doi.org/10.1063/1.430331 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058008364
167 rdf:type schema:CreativeWork
168 https://doi.org/10.1063/1.436113 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058014144
169 rdf:type schema:CreativeWork
170 https://doi.org/10.1063/1.437233 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058015263
171 rdf:type schema:CreativeWork
172 https://doi.org/10.1063/1.446147 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058024167
173 rdf:type schema:CreativeWork
174 https://doi.org/10.1063/1.446148 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058024168
175 rdf:type schema:CreativeWork
176 https://doi.org/10.1063/1.446189 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058024209
177 rdf:type schema:CreativeWork
178 https://doi.org/10.1063/1.447241 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058025261
179 rdf:type schema:CreativeWork
180 https://doi.org/10.1063/1.447319 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058025339
181 rdf:type schema:CreativeWork
182 https://doi.org/10.1063/1.447756 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058025776
183 rdf:type schema:CreativeWork
184 https://doi.org/10.1063/1.448303 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058026323
185 rdf:type schema:CreativeWork
186 https://doi.org/10.1063/1.448517 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058026537
187 rdf:type schema:CreativeWork
188 https://doi.org/10.1063/1.448849 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058026869
189 rdf:type schema:CreativeWork
190 https://doi.org/10.1063/1.449331 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058027350
191 rdf:type schema:CreativeWork
192 https://doi.org/10.1063/1.449566 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058027585
193 rdf:type schema:CreativeWork
194 https://doi.org/10.1063/1.450143 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058028161
195 rdf:type schema:CreativeWork
196 https://doi.org/10.1063/1.452161 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058030178
197 rdf:type schema:CreativeWork
198 https://doi.org/10.1063/1.453945 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058031961
199 rdf:type schema:CreativeWork
200 https://doi.org/10.1063/1.455427 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058033439
201 rdf:type schema:CreativeWork
202 https://doi.org/10.1063/1.457783 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058035795
203 rdf:type schema:CreativeWork
204 https://doi.org/10.1080/00268977000101561 schema:sameAs https://app.dimensions.ai/details/publication/pub.1031262511
205 rdf:type schema:CreativeWork
206 https://doi.org/10.1080/00268978600100891 schema:sameAs https://app.dimensions.ai/details/publication/pub.1005438444
207 rdf:type schema:CreativeWork
208 https://doi.org/10.1098/rsta.1959.0011 schema:sameAs https://app.dimensions.ai/details/publication/pub.1016482737
209 rdf:type schema:CreativeWork
210 https://doi.org/10.1103/physrev.136.b864 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060429813
211 rdf:type schema:CreativeWork
212 https://doi.org/10.1103/physrev.140.a1133 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060431417
213 rdf:type schema:CreativeWork
214 https://doi.org/10.1103/physrev.159.98 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060435896
215 rdf:type schema:CreativeWork
216 https://doi.org/10.1103/physrevlett.55.2471 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060792403
217 rdf:type schema:CreativeWork
218 https://doi.org/10.1103/physrevlett.60.271 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060797174
219 rdf:type schema:CreativeWork
220 https://doi.org/10.1103/physrevlett.64.733 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060800952
221 rdf:type schema:CreativeWork
222 https://doi.org/10.1126/science.220.4598.671 schema:sameAs https://app.dimensions.ai/details/publication/pub.1062526985
223 rdf:type schema:CreativeWork
224 https://doi.org/10.1139/p57-134 schema:sameAs https://app.dimensions.ai/details/publication/pub.1027303997
225 rdf:type schema:CreativeWork
226 https://www.grid.ac/institutes/grid.5963.9 schema:alternateName University of Freiburg
227 schema:name Fakultät für Physik, Albert-Ludwigs-Universität, Hermann-Herder-Strasse 3, W-7800, Freiburg, Federal Republic of Germany
228 rdf:type schema:Organization
229 https://www.grid.ac/institutes/grid.7892.4 schema:alternateName Karlsruhe Institute of Technology
230 schema:name Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische Chemie, Universität Karlsruhe, Kaiserstrasse 12, W-7500, Karlsruhe, Federal Republic of Germany
231 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...