Bonded-atom fragments for describing molecular charge densities View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1977-06

AUTHORS

F. L. Hirshfeld

ABSTRACT

For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments. More... »

PAGES

129-138

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf00549096

DOI

http://dx.doi.org/10.1007/bf00549096

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1001801624


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": "Weizmann Institute of Science", 
          "id": "https://www.grid.ac/institutes/grid.13992.30", 
          "name": [
            "Department of Structural Chemistry, Weizmann Institute of Science, Rehovoth, Israel"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Hirshfeld", 
        "givenName": "F. L.", 
        "id": "sg:person.015100114403.89", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015100114403.89"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "sg:pub.10.1007/bf00581466", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1021509317", 
          "https://doi.org/10.1007/bf00581466"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/bf00526433", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1048344103", 
          "https://doi.org/10.1007/bf00526433"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/bf00526433", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1048344103", 
          "https://doi.org/10.1007/bf00526433"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/ja00725a011", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055742885"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/ja00779a004", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055747117"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1675638", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057752096"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1725321", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057791864"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1749731", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057811726"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "1977-06", 
    "datePublishedReg": "1977-06-01", 
    "description": "For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities \u2014 bonded minus free atoms \u2014 defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.", 
    "genre": "research_article", 
    "id": "sg:pub.10.1007/bf00549096", 
    "inLanguage": [
      "en"
    ], 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1134081", 
        "issn": [
          "1432-881X", 
          "1432-2234"
        ], 
        "name": "Theoretical Chemistry Accounts", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "2", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "44"
      }
    ], 
    "name": "Bonded-atom fragments for describing molecular charge densities", 
    "pagination": "129-138", 
    "productId": [
      {
        "name": "readcube_id", 
        "type": "PropertyValue", 
        "value": [
          "0894fa1ef7022c8cf5820368c0f5b7c71631025a9e534ed1a21b50e766825a21"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/bf00549096"
        ]
      }, 
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1001801624"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/bf00549096", 
      "https://app.dimensions.ai/details/publication/pub.1001801624"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2019-04-11T13:59", 
    "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/v90/0000000371_0000000371/records_130826_00000000.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "http://link.springer.com/10.1007/BF00549096"
  }
]
 

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/bf00549096'

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/bf00549096'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/bf00549096'

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

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/bf00549096'


 

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

84 TRIPLES      21 PREDICATES      34 URIs      19 LITERALS      7 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/bf00549096 schema:about anzsrc-for:02
2 anzsrc-for:0202
3 schema:author Nfb90b4bea2e3476da06e294393fef81f
4 schema:citation sg:pub.10.1007/bf00526433
5 sg:pub.10.1007/bf00581466
6 https://doi.org/10.1021/ja00725a011
7 https://doi.org/10.1021/ja00779a004
8 https://doi.org/10.1063/1.1675638
9 https://doi.org/10.1063/1.1725321
10 https://doi.org/10.1063/1.1749731
11 schema:datePublished 1977-06
12 schema:datePublishedReg 1977-06-01
13 schema:description For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.
14 schema:genre research_article
15 schema:inLanguage en
16 schema:isAccessibleForFree false
17 schema:isPartOf Nbea196f65d98443eb4b9ad16d1289854
18 Nf2cd5cfb8dd247d9ab6aa9d24cd414d7
19 sg:journal.1134081
20 schema:name Bonded-atom fragments for describing molecular charge densities
21 schema:pagination 129-138
22 schema:productId N029fe41dfbe448d486684403d02ceb26
23 N5411f902219448c3b85ebe6853787b77
24 Nf6c6a98e5c444799bcf9161284d764db
25 schema:sameAs https://app.dimensions.ai/details/publication/pub.1001801624
26 https://doi.org/10.1007/bf00549096
27 schema:sdDatePublished 2019-04-11T13:59
28 schema:sdLicense https://scigraph.springernature.com/explorer/license/
29 schema:sdPublisher N7f637f50a7634d27b73fbd560fdfb000
30 schema:url http://link.springer.com/10.1007/BF00549096
31 sgo:license sg:explorer/license/
32 sgo:sdDataset articles
33 rdf:type schema:ScholarlyArticle
34 N029fe41dfbe448d486684403d02ceb26 schema:name readcube_id
35 schema:value 0894fa1ef7022c8cf5820368c0f5b7c71631025a9e534ed1a21b50e766825a21
36 rdf:type schema:PropertyValue
37 N5411f902219448c3b85ebe6853787b77 schema:name dimensions_id
38 schema:value pub.1001801624
39 rdf:type schema:PropertyValue
40 N7f637f50a7634d27b73fbd560fdfb000 schema:name Springer Nature - SN SciGraph project
41 rdf:type schema:Organization
42 Nbea196f65d98443eb4b9ad16d1289854 schema:volumeNumber 44
43 rdf:type schema:PublicationVolume
44 Nf2cd5cfb8dd247d9ab6aa9d24cd414d7 schema:issueNumber 2
45 rdf:type schema:PublicationIssue
46 Nf6c6a98e5c444799bcf9161284d764db schema:name doi
47 schema:value 10.1007/bf00549096
48 rdf:type schema:PropertyValue
49 Nfb90b4bea2e3476da06e294393fef81f rdf:first sg:person.015100114403.89
50 rdf:rest rdf:nil
51 anzsrc-for:02 schema:inDefinedTermSet anzsrc-for:
52 schema:name Physical Sciences
53 rdf:type schema:DefinedTerm
54 anzsrc-for:0202 schema:inDefinedTermSet anzsrc-for:
55 schema:name Atomic, Molecular, Nuclear, Particle and Plasma Physics
56 rdf:type schema:DefinedTerm
57 sg:journal.1134081 schema:issn 1432-2234
58 1432-881X
59 schema:name Theoretical Chemistry Accounts
60 rdf:type schema:Periodical
61 sg:person.015100114403.89 schema:affiliation https://www.grid.ac/institutes/grid.13992.30
62 schema:familyName Hirshfeld
63 schema:givenName F. L.
64 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015100114403.89
65 rdf:type schema:Person
66 sg:pub.10.1007/bf00526433 schema:sameAs https://app.dimensions.ai/details/publication/pub.1048344103
67 https://doi.org/10.1007/bf00526433
68 rdf:type schema:CreativeWork
69 sg:pub.10.1007/bf00581466 schema:sameAs https://app.dimensions.ai/details/publication/pub.1021509317
70 https://doi.org/10.1007/bf00581466
71 rdf:type schema:CreativeWork
72 https://doi.org/10.1021/ja00725a011 schema:sameAs https://app.dimensions.ai/details/publication/pub.1055742885
73 rdf:type schema:CreativeWork
74 https://doi.org/10.1021/ja00779a004 schema:sameAs https://app.dimensions.ai/details/publication/pub.1055747117
75 rdf:type schema:CreativeWork
76 https://doi.org/10.1063/1.1675638 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057752096
77 rdf:type schema:CreativeWork
78 https://doi.org/10.1063/1.1725321 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057791864
79 rdf:type schema:CreativeWork
80 https://doi.org/10.1063/1.1749731 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057811726
81 rdf:type schema:CreativeWork
82 https://www.grid.ac/institutes/grid.13992.30 schema:alternateName Weizmann Institute of Science
83 schema:name Department of Structural Chemistry, Weizmann Institute of Science, Rehovoth, Israel
84 rdf:type schema:Organization
 




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


...