A quantum-classical simulation of the nuclear dynamics in NO2− and C6H6+ with realistic model Hamiltonian View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2010-07

AUTHORS

Subhankar Sardar, Amit Kumar Paul, Satrajit Adhikari

ABSTRACT

We perform the nuclear dynamics simulation to calculate the broad band as well as better resolved (a) photodetachment spectra of nitrogen dioxide anion (NO2−), and (b) photoelectron spectra of benzene radical cation (C6H6+) with degeneracy among the electronic states using our parallelized time dependent discrete variable representation approach. For this purpose, we first consider a theoretical model that describes the photodetachment spectrum originating due to the Franck-Condon (FC) transition from the anionic ground state to the conically intersecting \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$\tilde X^2 A_1 - \tilde A^2 B_2$\end{document} electronic manifold of the neutral NO2, whereas two multi-state, multi-mode model Hamiltonians of C6H6+ with degeneracy among the electronic states are explored for its’ photoelectron spectra. The dynamics of C6H6+ has been carried out with two Hamiltonians: (a) one consists with four states and nine modes, and (b) the other is constituted with three states and seven modes. Since the electronic states of both the systems are interconnected by several conical intersections in the vicinity of the FC region, it would be challenging to persue the dynamical calculation due to the impact of non-adiabaticity among the electronic states. The spectral profiles obtained with the advent of TDDVR approach show reasonably good agreement with the results obtained by other theoretical methodologies and experimental measurements. More... »

PAGES

491-510

References to SciGraph publications

  • 1898-12. Fourier's Series in NATURE
  • 1899-04. Fourier's Series in NATURE
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/s12039-010-0084-x

    DOI

    http://dx.doi.org/10.1007/s12039-010-0084-x

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1044430066


    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/2008/03", 
            "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
            "name": "Chemical Sciences", 
            "type": "DefinedTerm"
          }
        ], 
        "author": [
          {
            "affiliation": {
              "alternateName": "Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India", 
              "id": "http://www.grid.ac/institutes/grid.417929.0", 
              "name": [
                "Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Sardar", 
            "givenName": "Subhankar", 
            "id": "sg:person.0615545013.02", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0615545013.02"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India", 
              "id": "http://www.grid.ac/institutes/grid.417929.0", 
              "name": [
                "Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Paul", 
            "givenName": "Amit Kumar", 
            "id": "sg:person.0731773413.46", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0731773413.46"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India", 
              "id": "http://www.grid.ac/institutes/grid.417929.0", 
              "name": [
                "Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Adhikari", 
            "givenName": "Satrajit", 
            "id": "sg:person.01276677013.50", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01276677013.50"
            ], 
            "type": "Person"
          }
        ], 
        "citation": [
          {
            "id": "sg:pub.10.1038/059200b0", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1042389951", 
              "https://doi.org/10.1038/059200b0"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "sg:pub.10.1038/059606a0", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1018542259", 
              "https://doi.org/10.1038/059606a0"
            ], 
            "type": "CreativeWork"
          }
        ], 
        "datePublished": "2010-07", 
        "datePublishedReg": "2010-07-01", 
        "description": "We perform the nuclear dynamics simulation to calculate the broad band as well as better resolved (a) photodetachment spectra of nitrogen dioxide anion (NO2\u2212), and (b) photoelectron spectra of benzene radical cation (C6H6+) with degeneracy among the electronic states using our parallelized time dependent discrete variable representation approach. For this purpose, we first consider a theoretical model that describes the photodetachment spectrum originating due to the Franck-Condon (FC) transition from the anionic ground state to the conically intersecting \\documentclass[12pt]{minimal}\n\t\t\t\t\\usepackage{amsmath}\n\t\t\t\t\\usepackage{wasysym}\n\t\t\t\t\\usepackage{amsfonts}\n\t\t\t\t\\usepackage{amssymb}\n\t\t\t\t\\usepackage{amsbsy}\n\t\t\t\t\\usepackage{mathrsfs}\n\t\t\t\t\\usepackage{upgreek}\n\t\t\t\t\\setlength{\\oddsidemargin}{-69pt}\n\t\t\t\t\\begin{document}$\\tilde X^2 A_1  - \\tilde A^2 B_2$\\end{document} electronic manifold of the neutral NO2, whereas two multi-state, multi-mode model Hamiltonians of C6H6+ with degeneracy among the electronic states are explored for its\u2019 photoelectron spectra. The dynamics of C6H6+ has been carried out with two Hamiltonians: (a) one consists with four states and nine modes, and (b) the other is constituted with three states and seven modes. Since the electronic states of both the systems are interconnected by several conical intersections in the vicinity of the FC region, it would be challenging to persue the dynamical calculation due to the impact of non-adiabaticity among the electronic states. The spectral profiles obtained with the advent of TDDVR approach show reasonably good agreement with the results obtained by other theoretical methodologies and experimental measurements.", 
        "genre": "article", 
        "id": "sg:pub.10.1007/s12039-010-0084-x", 
        "inLanguage": "en", 
        "isAccessibleForFree": true, 
        "isPartOf": [
          {
            "id": "sg:journal.1048512", 
            "issn": [
              "0253-4134", 
              "0973-7103"
            ], 
            "name": "Journal of Chemical Sciences", 
            "publisher": "Springer Nature", 
            "type": "Periodical"
          }, 
          {
            "issueNumber": "4", 
            "type": "PublicationIssue"
          }, 
          {
            "type": "PublicationVolume", 
            "volumeNumber": "122"
          }
        ], 
        "keywords": [
          "electronic states", 
          "photoelectron spectra", 
          "nuclear dynamics simulations", 
          "radical cation", 
          "quantum-classical simulations", 
          "dynamics simulations", 
          "photodetachment spectrum", 
          "discrete variable representation approach", 
          "Franck-Condon transitions", 
          "C6H6", 
          "conical intersection", 
          "theoretical methodology", 
          "broad band", 
          "spectra", 
          "anionic ground state", 
          "ground state", 
          "nuclear dynamics", 
          "anions", 
          "cations", 
          "electronic manifold", 
          "model Hamiltonian", 
          "dynamical calculations", 
          "spectral profiles", 
          "NO2", 
          "good agreement", 
          "band", 
          "state", 
          "mode", 
          "calculations", 
          "experimental measurements", 
          "theoretical model", 
          "transition", 
          "dynamics", 
          "measurements", 
          "simulations", 
          "degeneracy", 
          "approach", 
          "Hamiltonian", 
          "system", 
          "vicinity", 
          "Fc region", 
          "agreement", 
          "methodology", 
          "profile", 
          "results", 
          "purpose", 
          "model", 
          "manifold", 
          "region", 
          "impact", 
          "advent", 
          "intersection", 
          "representation approach", 
          "TDDVR approach", 
          "realistic model Hamiltonian", 
          "nitrogen dioxide anion", 
          "dioxide anion", 
          "time dependent discrete variable representation approach", 
          "dependent discrete variable representation approach", 
          "variable representation approach", 
          "neutral NO2", 
          "multi-mode model Hamiltonians", 
          "dynamics of C6H6"
        ], 
        "name": "A quantum-classical simulation of the nuclear dynamics in NO2\u2212 and C6H6+ with realistic model Hamiltonian", 
        "pagination": "491-510", 
        "productId": [
          {
            "name": "dimensions_id", 
            "type": "PropertyValue", 
            "value": [
              "pub.1044430066"
            ]
          }, 
          {
            "name": "doi", 
            "type": "PropertyValue", 
            "value": [
              "10.1007/s12039-010-0084-x"
            ]
          }
        ], 
        "sameAs": [
          "https://doi.org/10.1007/s12039-010-0084-x", 
          "https://app.dimensions.ai/details/publication/pub.1044430066"
        ], 
        "sdDataset": "articles", 
        "sdDatePublished": "2021-11-01T18:15", 
        "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
        "sdPublisher": {
          "name": "Springer Nature - SN SciGraph project", 
          "type": "Organization"
        }, 
        "sdSource": "s3://com-springernature-scigraph/baseset/20211101/entities/gbq_results/article/article_516.jsonl", 
        "type": "ScholarlyArticle", 
        "url": "https://doi.org/10.1007/s12039-010-0084-x"
      }
    ]
     

    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/s12039-010-0084-x'

    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/s12039-010-0084-x'

    Turtle is a human-readable linked data format.

    curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s12039-010-0084-x'

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

    curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s12039-010-0084-x'


     

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

    139 TRIPLES      22 PREDICATES      90 URIs      81 LITERALS      6 BLANK NODES

    Subject Predicate Object
    1 sg:pub.10.1007/s12039-010-0084-x schema:about anzsrc-for:03
    2 schema:author N71f3f9b78e0d45ff82265be6bdbe64e1
    3 schema:citation sg:pub.10.1038/059200b0
    4 sg:pub.10.1038/059606a0
    5 schema:datePublished 2010-07
    6 schema:datePublishedReg 2010-07-01
    7 schema:description We perform the nuclear dynamics simulation to calculate the broad band as well as better resolved (a) photodetachment spectra of nitrogen dioxide anion (NO2−), and (b) photoelectron spectra of benzene radical cation (C6H6+) with degeneracy among the electronic states using our parallelized time dependent discrete variable representation approach. For this purpose, we first consider a theoretical model that describes the photodetachment spectrum originating due to the Franck-Condon (FC) transition from the anionic ground state to the conically intersecting \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$\tilde X^2 A_1 - \tilde A^2 B_2$\end{document} electronic manifold of the neutral NO2, whereas two multi-state, multi-mode model Hamiltonians of C6H6+ with degeneracy among the electronic states are explored for its’ photoelectron spectra. The dynamics of C6H6+ has been carried out with two Hamiltonians: (a) one consists with four states and nine modes, and (b) the other is constituted with three states and seven modes. Since the electronic states of both the systems are interconnected by several conical intersections in the vicinity of the FC region, it would be challenging to persue the dynamical calculation due to the impact of non-adiabaticity among the electronic states. The spectral profiles obtained with the advent of TDDVR approach show reasonably good agreement with the results obtained by other theoretical methodologies and experimental measurements.
    8 schema:genre article
    9 schema:inLanguage en
    10 schema:isAccessibleForFree true
    11 schema:isPartOf N532d8ac2d6214f7097e38347d8833771
    12 N78c8ec51f9104ea2bf8f7adf47b30a80
    13 sg:journal.1048512
    14 schema:keywords C6H6
    15 Fc region
    16 Franck-Condon transitions
    17 Hamiltonian
    18 NO2
    19 TDDVR approach
    20 advent
    21 agreement
    22 anionic ground state
    23 anions
    24 approach
    25 band
    26 broad band
    27 calculations
    28 cations
    29 conical intersection
    30 degeneracy
    31 dependent discrete variable representation approach
    32 dioxide anion
    33 discrete variable representation approach
    34 dynamical calculations
    35 dynamics
    36 dynamics of C6H6
    37 dynamics simulations
    38 electronic manifold
    39 electronic states
    40 experimental measurements
    41 good agreement
    42 ground state
    43 impact
    44 intersection
    45 manifold
    46 measurements
    47 methodology
    48 mode
    49 model
    50 model Hamiltonian
    51 multi-mode model Hamiltonians
    52 neutral NO2
    53 nitrogen dioxide anion
    54 nuclear dynamics
    55 nuclear dynamics simulations
    56 photodetachment spectrum
    57 photoelectron spectra
    58 profile
    59 purpose
    60 quantum-classical simulations
    61 radical cation
    62 realistic model Hamiltonian
    63 region
    64 representation approach
    65 results
    66 simulations
    67 spectra
    68 spectral profiles
    69 state
    70 system
    71 theoretical methodology
    72 theoretical model
    73 time dependent discrete variable representation approach
    74 transition
    75 variable representation approach
    76 vicinity
    77 schema:name A quantum-classical simulation of the nuclear dynamics in NO2− and C6H6+ with realistic model Hamiltonian
    78 schema:pagination 491-510
    79 schema:productId Na581e375596b417581b2d2fe4b910ae7
    80 Nef2c906820004669ace2275817bd4d82
    81 schema:sameAs https://app.dimensions.ai/details/publication/pub.1044430066
    82 https://doi.org/10.1007/s12039-010-0084-x
    83 schema:sdDatePublished 2021-11-01T18:15
    84 schema:sdLicense https://scigraph.springernature.com/explorer/license/
    85 schema:sdPublisher Na98658d2f15342d2833fec750924f662
    86 schema:url https://doi.org/10.1007/s12039-010-0084-x
    87 sgo:license sg:explorer/license/
    88 sgo:sdDataset articles
    89 rdf:type schema:ScholarlyArticle
    90 N532d8ac2d6214f7097e38347d8833771 schema:issueNumber 4
    91 rdf:type schema:PublicationIssue
    92 N71f3f9b78e0d45ff82265be6bdbe64e1 rdf:first sg:person.0615545013.02
    93 rdf:rest N89711fa71cdd4b6f8a48a70614698336
    94 N78c8ec51f9104ea2bf8f7adf47b30a80 schema:volumeNumber 122
    95 rdf:type schema:PublicationVolume
    96 N7a0ddcd06bab49bb92ffd1f357885112 rdf:first sg:person.01276677013.50
    97 rdf:rest rdf:nil
    98 N89711fa71cdd4b6f8a48a70614698336 rdf:first sg:person.0731773413.46
    99 rdf:rest N7a0ddcd06bab49bb92ffd1f357885112
    100 Na581e375596b417581b2d2fe4b910ae7 schema:name doi
    101 schema:value 10.1007/s12039-010-0084-x
    102 rdf:type schema:PropertyValue
    103 Na98658d2f15342d2833fec750924f662 schema:name Springer Nature - SN SciGraph project
    104 rdf:type schema:Organization
    105 Nef2c906820004669ace2275817bd4d82 schema:name dimensions_id
    106 schema:value pub.1044430066
    107 rdf:type schema:PropertyValue
    108 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
    109 schema:name Chemical Sciences
    110 rdf:type schema:DefinedTerm
    111 sg:journal.1048512 schema:issn 0253-4134
    112 0973-7103
    113 schema:name Journal of Chemical Sciences
    114 schema:publisher Springer Nature
    115 rdf:type schema:Periodical
    116 sg:person.01276677013.50 schema:affiliation grid-institutes:grid.417929.0
    117 schema:familyName Adhikari
    118 schema:givenName Satrajit
    119 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01276677013.50
    120 rdf:type schema:Person
    121 sg:person.0615545013.02 schema:affiliation grid-institutes:grid.417929.0
    122 schema:familyName Sardar
    123 schema:givenName Subhankar
    124 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0615545013.02
    125 rdf:type schema:Person
    126 sg:person.0731773413.46 schema:affiliation grid-institutes:grid.417929.0
    127 schema:familyName Paul
    128 schema:givenName Amit Kumar
    129 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0731773413.46
    130 rdf:type schema:Person
    131 sg:pub.10.1038/059200b0 schema:sameAs https://app.dimensions.ai/details/publication/pub.1042389951
    132 https://doi.org/10.1038/059200b0
    133 rdf:type schema:CreativeWork
    134 sg:pub.10.1038/059606a0 schema:sameAs https://app.dimensions.ai/details/publication/pub.1018542259
    135 https://doi.org/10.1038/059606a0
    136 rdf:type schema:CreativeWork
    137 grid-institutes:grid.417929.0 schema:alternateName Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India
    138 schema:name Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata, India
    139 rdf:type schema:Organization
     




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


    ...