DOI: 10.1063/1.470149. A quantum dynamical study of CH overtones in fluoroform. I. A nine-dimensional <i>ab</i> <i>initio</i> surface, vibrational spectra and dynamics

A quantum dynamical study of CH overtones in fluoroform. I. A nine-dimensional ab initio surface, vibrational spectra and dynamics

10.1063/1.470149

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this series, the characteristics of intramolecular vibrational-energy redistribution (IVR) present in the CH overtones of CHF3 are investigated. Particular attention is given to the multiple time scales and thus mechanisms present in the IVR dynamics. In Part I, a 9-dimensional ab initio potential energy surface is developed to adequately account for the vibrational couplings of all modes. Furthermore, all-mode vibrational state calculations, of large primitive space dimension, are performed using a recently developed wave operator sorting algorithm in tandem with the recursive residue generation method. All fundamentals, first overtones, and bimodal combination states with up to 3 quanta are presented. Also, the A1 and E-symmetry CH polyads are determined through the second overtone. Equilibrium geometry, rotational constants, and vibrational properties agree quantitatively with experiment in most cases. The error is systematic in origin and largely due to the error in the ab initio harmonic frequencies. New vibrational constants and resonance interactions are reported for the background modes. In contrast to the prominent CH stretch–bend Fermi resonance structure, responsible for ultrafast (t&lt;50 fs) energy transfer, the CH polyads also exhibit vibrational fine structure of order 1 to 10 cm−1 due to background-mode coupling. This secondary coupling results in IVR on the picosecond time scale.

Bibliography

Maynard, A. T., Wyatt, R. E., & Iung, C. (1995). A quantum dynamical study of CH overtones in fluoroform. I. A nine-dimensional abâinitio surface, vibrational spectra and dynamics. The Journal of Chemical Physics, 103(19), 8372â8390.

Authors 3

Andrew T. Maynard (first)
Robert E. Wyatt (additional)
Christophe Iung (additional)

References 85 Referenced 35

10.1063/1.462981 / J. Chem. Phys. (1992)
10.1063/1.464768 / J. Chem. Phys. (1993)
10.1063/1.464764 / J. Chem. Phys. (1993)
10.1063/1.463086 / J. Chem. Phys. (1992)
10.1016/0370-1573(91)90140-H / Phys. Rep. (1991)
10.1063/1.464843 / J. Chem. Phys. (1993)
10.1063/1.447650 / J. Chem. Phys. (1984)
10.1063/1.457338 / J. Chem. Phys. (1989)
10.1063/1.461703 / J. Chem. Phys. (1991)
10.1063/1.459433 / J. Chem. Phys. (1990)
10.1063/1.467544 / J. Chem. Phys. (1994)
10.1016/0009-2614(87)80478-5 / Chem. Phys. Lett. (1987)
10.1063/1.452487 / J. Chem. Phys. (1987)
10.1016/0301-0104(90)87056-H / Chem. Phys. (1990)
10.1063/1.449471 / J. Chem. Phys. (1985)
10.1063/1.447805 / J. Chem. Phys. (1984)
10.1063/1.440005 / J. Chem. Phys. (1980)
10.1063/1.440009 / J. Chem. Phys. (1980)
10.1146/annurev.pc.41.100190.004203 / Ann. Rev. Phys. Chem. (1990)
10.1063/1.452318 / J. Chem. Phys. (1987)
10.1063/1.448178 / J. Chem. Phys. (1984)
10.1063/1.452486 / J. Chem. Phys. (1987)
10.1063/1.451259 / J. Chem. Phys. (1986)
10.1016/0009-2614(93)E1389-X / Chem. Phys. Lett. (1994)
10.1063/1.457496 / J. Chem. Phys. (1989)
10.1063/1.458015 / J. Chem. Phys. (1990)
10.1016/0009-2614(84)85196-9 / Chem. Phys. Lett. (1984)
10.1063/1.448249 / J. Chem. Phys. (1985)
10.1063/1.447674 / J. Chem. Phys. (1984)
10.1063/1.448493 / J. Chem. Phys. (1985)
10.1063/1.450040 / J. Chem. Phys. (1986)
10.1063/1.453775 / J. Chem. Phys. (1988)
10.1063/1.460693 / J. Chem. Phys. (1991)
10.1063/1.450552 / J. Chem. Phys. (1986)
10.1063/1.1746650 / J. Chem. Phys. (1948)
10.1016/0022-2852(75)90159-9 / J. Mol. Spectrosc. (1975)
10.1016/0022-2852(84)90001-8 / J. Mol. Spectrosc. (1984)
10.1080/00268977900101551 / Mol. Phys. (1979)
10.1246/bcsj.54.897 / Bull. Chem. Soc. Jpn. (1981)
10.1063/1.1681507 / J. Chem. Phys. (1974)
10.1016/0584-8539(71)80088-0 / Spectrochim. Acta A (1971)
10.1016/0009-2614(81)85053-1 / Chem. Phys. Lett. (1981)
10.1063/1.455023 / J. Chem. Phys. (1988)
10.1016/0022-2852(88)90090-2 / J. Mol. Spectrosc. (1988)
10.1063/1.469723 / J. Chem. Phys. (1995)
10.1002/bbpc.19950990340 / Ber. Bunsenges. Phys. Chem. (1995)
10.1063/1.469398 / J. Chem. Phys. (1995)
10.1063/1.461259 / J. Chem. Phys. (1991)
10.1039/f29888401247 / J. Chem. Soc., Faraday Trans. 2 (1988)
10.1039/f29878301595 / J. Chem. Soc., Faraday Trans. 2 (1987)
10.1063/1.453963 / J. Chem. Phys. (1988)
10.1016/0009-2614(87)87076-8 / Chem. Phys. Lett. (1987)
{'key': '2024020615205218000_r46', 'first-page': '5008', 'volume': '86', 'year': '1987', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1987)
10.1063/1.447871 / J. Chem. Phys. (1984)
10.1103/PhysRevLett.51.2238 / Phys. Rev. Lett. (1983)
{'key': '2024020615205218000_r49', 'first-page': '231', 'volume': '73', 'year': '1989', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1989)
{'key': '2024020615205218000_r50'}
10.1063/1.438955 / J. Chem. Phys. (1980)
10.1103/PhysRev.46.618 / Phys. Rev. (1934)
10.1063/1.456153 / J. Chem. Phys. (1989)
10.1063/1.451917 / J. Chem. Phys. (1987)
{'key': '2024020615205218000_r55'}
10.1063/1.431665 / J. Chem. Phys. (1975)
{'key': '2024020615205218000_r57'}
10.1080/00268977200102361 / Mol. Phys. (1972)
10.1016/0301-0104(91)80113-V / Chem. Phys. (1991)
{'key': '2024020615205218000_r60'}
10.1021/ar50114a003 / Acc. Chem. Res. (1977)
{'key': '2024020615205218000_r62'}
10.1016/0009-2614(93)89243-B / Chem. Phys. Lett. (1993)
{'key': '2024020615205218000_r64', 'first-page': '1', 'volume': '23', 'year': '1945', 'journal-title': 'Mat.-Fys. Medd.'} / Mat.-Fys. Medd. (1945)
10.1016/0029-5582(58)90116-0 / Nucl. Phys. (1958)
10.1016/0029-5582(60)90177-2 / Nucl. Phys. (1960)
10.1002/qua.560020612 / Int. J. Quantum Chem. (1968)
10.1088/0022-3700/7/18/010 / J. Phys. B (1974)
10.1088/0305-4470/18/5/014 / J. Phys. A (1985)
10.1016/0301-0104(87)80178-7 / Chem. Phys. (1987)
10.1016/0010-4655(91)90251-F / Comput. Phys. Commun. (1991)
{'key': '2024020615205218000_r71', 'first-page': '59', 'volume': '57', 'year': '1984', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1984)
10.1039/f29888401535 / J. Chem. Soc., Faraday Trans. 2 (1988)
{'key': '2024020615205218000_r73'}
{'key': '2024020615205218000_r74'}
{'key': '2024020615205218000_r75'}
{'key': '2024020615205218000_r76'}
10.1103/PhysRevE.51.3643 / Phys. Rev. E (1995)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 10:30 a.m.)
Indexed	1 year, 2 months ago (June 9, 2024, 12:52 p.m.)
Issued	29 years, 9 months ago (Nov. 15, 1995)
Published	29 years, 9 months ago (Nov. 15, 1995)
Published Print	29 years, 9 months ago (Nov. 15, 1995)

Funders 0

None

BibTeX

@article{Maynard_1995, title={A quantum dynamical study of CH overtones in fluoroform. I. A nine-dimensional ab initio surface, vibrational spectra and dynamics}, volume={103}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470149}, DOI={10.1063/1.470149}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Maynard, Andrew T. and Wyatt, Robert E. and Iung, Christophe}, year={1995}, month=nov, pages={8372–8390} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        6,
        9
      ]
    ],
    "date-time": "2024-06-09T16:52:05Z",
    "timestamp": 1717951925929
  },
  "reference-count": 85,
  "publisher": "AIP Publishing",
  "issue": "19",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1995,
        11,
        15
      ]
    ]
  },
  "abstract": "<jats:p>In this series, the characteristics of intramolecular vibrational-energy redistribution (IVR) present in the CH overtones of CHF3 are investigated. Particular attention is given to the multiple time scales and thus mechanisms present in the IVR dynamics. In Part I, a 9-dimensional ab\u2008initio potential energy surface is developed to adequately account for the vibrational couplings of all modes. Furthermore, all-mode vibrational state calculations, of large primitive space dimension, are performed using a recently developed wave operator sorting algorithm in tandem with the recursive residue generation method. All fundamentals, first overtones, and bimodal combination states with up to 3 quanta are presented. Also, the A1 and E-symmetry CH polyads are determined through the second overtone. Equilibrium geometry, rotational constants, and vibrational properties agree quantitatively with experiment in most cases. The error is systematic in origin and largely due to the error in the ab\u2008initio harmonic frequencies. New vibrational constants and resonance interactions are reported for the background modes. In contrast to the prominent CH stretch\u2013bend Fermi resonance structure, responsible for ultrafast (t&amp;lt;50 fs) energy transfer, the CH polyads also exhibit vibrational fine structure of order 1 to 10 cm\u22121 due to background-mode coupling. This secondary coupling results in IVR on the picosecond time scale.</jats:p>",
  "DOI": "10.1063/1.470149",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:14:22Z",
    "timestamp": 1027685662000
  },
  "page": "8372-8390",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 35,
  "title": "A quantum dynamical study of CH overtones in fluoroform. I. A nine-dimensional <i>ab</i>\u2008<i>initio</i> surface, vibrational spectra and dynamics",
  "prefix": "10.1063",
  "volume": "103",
  "author": [
    {
      "given": "Andrew T.",
      "family": "Maynard",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry and Biochemistry, University of Texas, Austin, Texas 78712"
        }
      ]
    },
    {
      "given": "Robert E.",
      "family": "Wyatt",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Biochemistry, University of Texas, Austin, Texas 78712"
        }
      ]
    },
    {
      "given": "Christophe",
      "family": "Iung",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratoire de Dynamique et Structure des Syst\u00e8mes Mol\u00e9culaires et Solides, Universit\u00e9 Montpellier, 34095 Montpellier, France"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020615205218000_r1",
      "doi-asserted-by": "crossref",
      "first-page": "3458",
      "DOI": "10.1063/1.462981",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "6758",
      "DOI": "10.1063/1.464768",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r2",
      "doi-asserted-by": "crossref",
      "first-page": "6722",
      "DOI": "10.1063/1.464764",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r3",
      "doi-asserted-by": "crossref",
      "first-page": "2481",
      "DOI": "10.1063/1.463086",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r4",
      "doi-asserted-by": "crossref",
      "first-page": "73",
      "DOI": "10.1016/0370-1573(91)90140-H",
      "volume": "199",
      "year": "1991",
      "journal-title": "Phys. Rep."
    },
    {
      "key": "2024020615205218000_r5",
      "doi-asserted-by": "crossref",
      "first-page": "6044",
      "DOI": "10.1063/1.464843",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r6",
      "doi-asserted-by": "crossref",
      "first-page": "5494",
      "DOI": "10.1063/1.447650",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r7",
      "doi-asserted-by": "crossref",
      "first-page": "6698",
      "DOI": "10.1063/1.457338",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r7a",
      "doi-asserted-by": "crossref",
      "first-page": "4854",
      "DOI": "10.1063/1.461703",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r8",
      "doi-asserted-by": "crossref",
      "first-page": "7097",
      "DOI": "10.1063/1.459433",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r8a",
      "doi-asserted-by": "crossref",
      "first-page": "3588",
      "DOI": "10.1063/1.467544",
      "volume": "101",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r9",
      "doi-asserted-by": "crossref",
      "first-page": "512",
      "DOI": "10.1016/0009-2614(87)80478-5",
      "volume": "140",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020615205218000_r10",
      "doi-asserted-by": "crossref",
      "first-page": "6000",
      "DOI": "10.1063/1.452487",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r11",
      "doi-asserted-by": "crossref",
      "first-page": "197",
      "DOI": "10.1016/0301-0104(90)87056-H",
      "volume": "141",
      "year": "1990",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020615205218000_r12",
      "doi-asserted-by": "crossref",
      "first-page": "1085",
      "DOI": "10.1063/1.449471",
      "volume": "83",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r13",
      "doi-asserted-by": "crossref",
      "first-page": "1115",
      "DOI": "10.1063/1.447805",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r14",
      "doi-asserted-by": "crossref",
      "first-page": "4720",
      "DOI": "10.1063/1.440005",
      "volume": "73",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r15",
      "doi-asserted-by": "crossref",
      "first-page": "4765",
      "DOI": "10.1063/1.440009",
      "volume": "73",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r16",
      "doi-asserted-by": "crossref",
      "first-page": "839",
      "DOI": "10.1146/annurev.pc.41.100190.004203",
      "volume": "41",
      "year": "1990",
      "journal-title": "Ann. Rev. Phys. Chem."
    },
    {
      "key": "2024020615205218000_r17",
      "doi-asserted-by": "crossref",
      "first-page": "634",
      "DOI": "10.1063/1.452318",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r18",
      "doi-asserted-by": "crossref",
      "first-page": "3779",
      "DOI": "10.1063/1.448178",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r19",
      "doi-asserted-by": "crossref",
      "first-page": "5994",
      "DOI": "10.1063/1.452486",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r20",
      "doi-asserted-by": "crossref",
      "first-page": "1220",
      "DOI": "10.1063/1.451259",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r21",
      "doi-asserted-by": "crossref",
      "first-page": "239",
      "DOI": "10.1016/0009-2614(93)E1389-X",
      "volume": "217",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020615205218000_r22",
      "doi-asserted-by": "crossref",
      "first-page": "104",
      "DOI": "10.1063/1.457496",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r22a",
      "doi-asserted-by": "crossref",
      "first-page": "2229",
      "DOI": "10.1063/1.458015",
      "volume": "92",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r23",
      "doi-asserted-by": "crossref",
      "first-page": "303",
      "DOI": "10.1016/0009-2614(84)85196-9",
      "volume": "108",
      "year": "1984",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020615205218000_r24",
      "doi-asserted-by": "crossref",
      "first-page": "3003",
      "DOI": "10.1063/1.448249",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r25",
      "doi-asserted-by": "crossref",
      "first-page": "5319",
      "DOI": "10.1063/1.447674",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r26",
      "doi-asserted-by": "crossref",
      "first-page": "1195",
      "DOI": "10.1063/1.448493",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r27",
      "doi-asserted-by": "crossref",
      "first-page": "4193",
      "DOI": "10.1063/1.450040",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r28",
      "doi-asserted-by": "crossref",
      "first-page": "4621",
      "DOI": "10.1063/1.453775",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r29",
      "doi-asserted-by": "crossref",
      "first-page": "971",
      "DOI": "10.1063/1.460693",
      "volume": "94",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r30",
      "doi-asserted-by": "crossref",
      "first-page": "1099",
      "DOI": "10.1063/1.450552",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r31",
      "doi-asserted-by": "crossref",
      "first-page": "30",
      "DOI": "10.1063/1.1746650",
      "volume": "16",
      "year": "1948",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r32",
      "doi-asserted-by": "crossref",
      "first-page": "102",
      "DOI": "10.1016/0022-2852(75)90159-9",
      "volume": "58",
      "year": "1975",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024020615205218000_r33",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1016/0022-2852(84)90001-8",
      "volume": "107",
      "year": "1984",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024020615205218000_r34",
      "doi-asserted-by": "crossref",
      "first-page": "103",
      "DOI": "10.1080/00268977900101551",
      "volume": "38",
      "year": "1979",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020615205218000_r35",
      "doi-asserted-by": "crossref",
      "first-page": "897",
      "DOI": "10.1246/bcsj.54.897",
      "volume": "54",
      "year": "1981",
      "journal-title": "Bull. Chem. Soc. Jpn."
    },
    {
      "key": "2024020615205218000_r36",
      "doi-asserted-by": "crossref",
      "first-page": "3203",
      "DOI": "10.1063/1.1681507",
      "volume": "60",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r37",
      "doi-asserted-by": "crossref",
      "first-page": "1359",
      "DOI": "10.1016/0584-8539(71)80088-0",
      "volume": "27",
      "year": "1971",
      "journal-title": "Spectrochim. Acta A"
    },
    {
      "key": "2024020615205218000_r38",
      "doi-asserted-by": "crossref",
      "first-page": "439",
      "DOI": "10.1016/0009-2614(81)85053-1",
      "volume": "80",
      "year": "1981",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020615205218000_r39",
      "doi-asserted-by": "crossref",
      "first-page": "2720",
      "DOI": "10.1063/1.455023",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r39a",
      "doi-asserted-by": "crossref",
      "first-page": "431",
      "DOI": "10.1016/0022-2852(88)90090-2",
      "volume": "130",
      "year": "1988",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024020615205218000_r40",
      "doi-asserted-by": "crossref",
      "first-page": "1985",
      "DOI": "10.1063/1.469723",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r40a",
      "doi-asserted-by": "crossref",
      "first-page": "504",
      "DOI": "10.1002/bbpc.19950990340",
      "volume": "99",
      "year": "1995",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2024020615205218000_r41",
      "doi-asserted-by": "crossref",
      "first-page": "254",
      "DOI": "10.1063/1.469398",
      "volume": "102",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r42",
      "doi-asserted-by": "crossref",
      "first-page": "8323",
      "DOI": "10.1063/1.461259",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r43",
      "doi-asserted-by": "crossref",
      "first-page": "1247",
      "DOI": "10.1039/f29888401247",
      "volume": "84",
      "year": "1988",
      "journal-title": "J. Chem. Soc., Faraday Trans. 2"
    },
    {
      "key": "2024020615205218000_r43a",
      "doi-asserted-by": "crossref",
      "first-page": "1595",
      "DOI": "10.1039/f29878301595",
      "volume": "83",
      "year": "1987",
      "journal-title": "J. Chem. Soc., Faraday Trans. 2"
    },
    {
      "key": "2024020615205218000_r44",
      "doi-asserted-by": "crossref",
      "first-page": "3187",
      "DOI": "10.1063/1.453963",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r45",
      "doi-asserted-by": "crossref",
      "first-page": "324",
      "DOI": "10.1016/0009-2614(87)87076-8",
      "volume": "133",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020615205218000_r46",
      "first-page": "5008",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r47",
      "doi-asserted-by": "crossref",
      "first-page": "1951",
      "DOI": "10.1063/1.447871",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r48",
      "doi-asserted-by": "crossref",
      "first-page": "2238",
      "DOI": "10.1103/PhysRevLett.51.2238",
      "volume": "51",
      "year": "1983",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020615205218000_r49",
      "first-page": "231",
      "volume": "73",
      "year": "1989",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r50"
    },
    {
      "key": "2024020615205218000_r51",
      "doi-asserted-by": "crossref",
      "first-page": "650",
      "DOI": "10.1063/1.438955",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r52",
      "doi-asserted-by": "crossref",
      "first-page": "618",
      "DOI": "10.1103/PhysRev.46.618",
      "volume": "46",
      "year": "1934",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020615205218000_r53",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r54",
      "doi-asserted-by": "crossref",
      "first-page": "4070",
      "DOI": "10.1063/1.451917",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r55"
    },
    {
      "key": "2024020615205218000_r56",
      "doi-asserted-by": "crossref",
      "first-page": "2356",
      "DOI": "10.1063/1.431665",
      "volume": "63",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r57"
    },
    {
      "key": "2024020615205218000_r58",
      "doi-asserted-by": "crossref",
      "first-page": "1265",
      "DOI": "10.1080/00268977200102361",
      "volume": "24",
      "year": "1972",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020615205218000_r59",
      "doi-asserted-by": "crossref",
      "first-page": "369",
      "DOI": "10.1016/0301-0104(91)80113-V",
      "volume": "155",
      "year": "1991",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020615205218000_r60"
    },
    {
      "key": "2024020615205218000_r61",
      "doi-asserted-by": "crossref",
      "first-page": "207",
      "DOI": "10.1021/ar50114a003",
      "volume": "10",
      "year": "1977",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "2024020615205218000_r62"
    },
    {
      "key": "2024020615205218000_r63",
      "doi-asserted-by": "crossref",
      "first-page": "277",
      "DOI": "10.1016/0009-2614(93)89243-B",
      "volume": "205",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020615205218000_r64",
      "first-page": "1",
      "volume": "23",
      "year": "1945",
      "journal-title": "Mat.-Fys. Medd."
    },
    {
      "key": "2024020615205218000_r65",
      "doi-asserted-by": "crossref",
      "first-page": "329",
      "DOI": "10.1016/0029-5582(58)90116-0",
      "volume": "6",
      "year": "1958",
      "journal-title": "Nucl. Phys."
    },
    {
      "key": "2024020615205218000_r66",
      "doi-asserted-by": "crossref",
      "first-page": "321",
      "DOI": "10.1016/0029-5582(60)90177-2",
      "volume": "20",
      "year": "1960",
      "journal-title": "Nucl. Phys."
    },
    {
      "key": "2024020615205218000_r67",
      "doi-asserted-by": "crossref",
      "first-page": "867",
      "DOI": "10.1002/qua.560020612",
      "volume": "2",
      "year": "1968",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024020615205218000_r68",
      "doi-asserted-by": "crossref",
      "first-page": "2441",
      "DOI": "10.1088/0022-3700/7/18/010",
      "volume": "7",
      "year": "1974",
      "journal-title": "J. Phys. B"
    },
    {
      "key": "2024020615205218000_r69",
      "doi-asserted-by": "crossref",
      "first-page": "809",
      "DOI": "10.1088/0305-4470/18/5/014",
      "volume": "18",
      "year": "1985",
      "journal-title": "J. Phys. A"
    },
    {
      "key": "2024020615205218000_r70",
      "doi-asserted-by": "crossref",
      "first-page": "57",
      "DOI": "10.1016/0301-0104(87)80178-7",
      "volume": "115",
      "year": "1987",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020615205218000_r70a",
      "doi-asserted-by": "crossref",
      "first-page": "216",
      "DOI": "10.1016/0010-4655(91)90251-F",
      "volume": "63",
      "year": "1991",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "2024020615205218000_r71",
      "first-page": "59",
      "volume": "57",
      "year": "1984",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024020615205218000_r72",
      "doi-asserted-by": "crossref",
      "first-page": "1535",
      "DOI": "10.1039/f29888401535",
      "volume": "84",
      "year": "1988",
      "journal-title": "J. Chem. Soc., Faraday Trans. 2"
    },
    {
      "key": "2024020615205218000_r73"
    },
    {
      "key": "2024020615205218000_r74"
    },
    {
      "key": "2024020615205218000_r75"
    },
    {
      "key": "2024020615205218000_r76"
    },
    {
      "key": "2024020615205218000_r77",
      "doi-asserted-by": "crossref",
      "first-page": "3643",
      "DOI": "10.1103/PhysRevE.51.3643",
      "volume": "51",
      "year": "1995",
      "journal-title": "Phys. Rev. E"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/103/19/8372/19224781/8372_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/103/19/8372/19224781/8372_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        6
      ]
    ],
    "date-time": "2024-02-06T15:30:46Z",
    "timestamp": 1707233446000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/103/19/8372/180239/A-quantum-dynamical-study-of-CH-overtones-in"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1995,
        11,
        15
      ]
    ]
  },
  "references-count": 85,
  "journal-issue": {
    "issue": "19",
    "published-print": {
      "date-parts": [
        [
          1995,
          11,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.470149",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1995,
        11,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1995,
        11,
        15
      ]
    ]
  }
}