DOI: 10.1063/1.465599. Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra

Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra

10.1063/1.465599

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree–Fock (for n=2–6) and second order perturbation theory (for n=2–4) levels of theory with an augmented correlation consistent double zeta basis set. At the MP2 level this basis set yields very accurate results for the structure, dipole moment, and polarizability of the water monomer as well as results of comparable accuracy for the structure, binding energy, and harmonic vibrational frequencies of the water dimer. The optimal structure of (H2O)4 and the harmonic frequencies of (H2O)3,4 are the first ones reported at a correlated level for these species. Analysis of the structural trends reveals that the separation between neighboring oxygen atoms decreases exponentially with increasing cluster size. The predicted R0(O–O) for the ring hexamer is less than 0.02 Å shorter than the interoxygen separation in ice Ih. Furthermore, the trends in the harmonic vibrational frequencies suggest that, for large clusters, the intramolecular bends are blue shifted by ∼70 cm−1 with respect to the monomer frequency. The frequencies corresponding to the ‘‘free’’ OH stretches show little (≤50 cm−1) shift to the blue for n=2–6, whereas the ones corresponding to the ‘‘bridge’’ hydrogens are shifted to the red by ∼500 cm−1 with respect to the average of the harmonic stretching frequencies in water.

Bibliography

Xantheas, S. S., & Dunning, T. H. (1993). Abâinitio studies of cyclic water clusters (H2O)n, n=1â6. I. Optimal structures and vibrational spectra. The Journal of Chemical Physics, 99(11), 8774â8792.

Authors 2

Sotiris S. Xantheas (first)
Thom H. Dunning (additional)

References 106 Referenced 780

{'key': '2024021102182069300_r1', 'volume': '85', 'year': '1988', 'journal-title': 'Faraday Discuss. Chem. Soc.'} / Faraday Discuss. Chem. Soc. (1988)
{'key': '2024021102182069300_r2', 'first-page': '2241', 'volume': '98', 'year': '1992', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1992)
10.1063/1.449246 / J. Chem. Phys. (1985)
{'key': '2024021102182069300_r4', 'first-page': '9145', 'volume': '112', 'year': '1990', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1990)
10.1063/1.463054 / J. Chem. Phys. (1992)
10.1038/282459a0 / Nature (London) (1979)
{'key': '2024021102182069300_r6', 'first-page': '2338', 'volume': '67', 'year': '1985', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1985)
10.1063/1.432402 / J. Chem. Phys. (1976)
10.1063/1.445869 / J. Chem. Phys. (1983)
10.1021/ja00007a021 / J. Am. Chem. Soc. (1991)
10.1021/j100172a079 / J. Chem. Phys. (1991)
{'key': '2024021102182069300_r11', 'first-page': '6393', 'volume': '87', 'year': '1990', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1990)
{'key': '2024021102182069300_r12', 'first-page': '4629', 'volume': '89', 'year': '1989', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1989)
10.1063/1.452130 / J. Chem. Phys. (1987)
10.1063/1.453511 / J. Chem. Phys. (1987)
{'key': '2024021102182069300_r15', 'volume': '16', 'year': '1991', 'journal-title': 'LBL Res. Rev.'} / LBL Res. Rev. (1991)
10.1063/1.1682019 / J. Chem. Phys. (1974)
10.1021/ja00749a001 / J. Am. Chem. Soc. (1971)
10.1021/j100324a051 / J. Phys. Chem. (1988)
10.1063/1.461682 / J. Chem. Phys. (1991)
10.1063/1.459929 / J. Chem. Phys. (1991)
10.1063/1.462808 / J. Chem. Phys. (1992)
10.1021/j100177a019 / J. Phys. Chem. (1991)
10.1021/j100377a018 / J. Phys. Chem. (1990)
10.1021/j100198a007 / J. Phys. Chem. (1992)
10.1021/ja00227a008 / J. Am. Chem. Soc. (1988)
10.1021/ja00238a009 / J. Am. Chem. Soc. (1987)
{'key': '2024021102182069300_r27'}
10.1063/1.452364 / J. Chem. Phys. (1987)
10.1071/PH820623 / Aust. J. Phys. (1982)
10.1126/science.1411509 / Science (1992)
10.1063/1.462084 / J. Chem. Phys. (1992)
10.1063/1.464803 / J. Chem. Phys. (1993)
10.1063/1.457363 / J. Chem. Phys. (1989)
10.1063/1.463666 / J. Chem. Phys. (1992)
10.1063/1.1681930 / J. Chem. Phys. (1974)
10.1063/1.448935 / J. Chem. Phys. (1985)
10.1016/0009-2614(86)80564-4 / Chem. Phys. Lett. (1986)
10.1016/0009-2614(83)87466-1 / Chem. Phys. Lett. (1983)
10.1021/j100584a010 / J. Phys. Chem. (1975)
10.1063/1.452350 / J. Chem. Phys. (1987)
10.1063/1.454038 / J. Chem. Phys. (1988)
10.1016/S0301-0104(84)85175-7 / Chem. Phys. (1984)
10.1063/1.462734 / J. Chem. Phys. (1992)
10.1063/1.464558 / J. Chem. Phys. (1993)
{'key': '2024021102182069300_r43'}
10.1063/1.456153 / J. Chem. Phys. (1989)
10.1063/1.462569 / J. Chem. Phys. (1992)
{'key': '2024021102182069300_r46'}
{'key': '2024021102182069300_r47'}
{'key': '2024021102182069300_r48'}
{'key': '2024021102182069300_r49'}
{'key': '2024021102182069300_r50'}
10.1063/1.555588 / J. Phys. Chem. Ref. Data (1978)
10.1063/1.434794 / J. Chem. Phys. (1977)
10.1016/0301-0104(80)80079-6 / Chem. Phys. (1980)
{'key': '2024021102182069300_r53'}
10.1063/1.1742731 / J. Chem. Phys. (1956)
{'key': '2024021102182069300_r55', 'first-page': '159', 'volume': '59', 'year': '1975', 'journal-title': 'J. Mol. Spectrosc.'} / J. Mol. Spectrosc. (1975)
{'key': '2024021102182069300_r56', 'first-page': '62', 'volume': '53', 'year': '1975', 'journal-title': 'J. Mol. Spectrosc.'} / J. Mol. Spectrosc. (1975)
10.1063/1.433969 / J. Chem. Phys. (1977)
10.1063/1.433968 / J. Chem. Phys. (1977)
10.1063/1.439795 / J. Chem. Phys. (1980)
10.1016/0022-2852(75)90245-3 / J. Mol. Spectrosc. (1975)
10.1007/BF00549690 / Theor. Chim. Acta (1975)
10.1021/j100263a018 / J. Phys. Chem. (1985)
10.1063/1.450390 / J. Chem. Phys. (1986)
10.1063/1.461030 / J. Chem. Phys. (1991)
10.1063/1.463669 / J. Chem. Phys. (1992)
{'key': '2024021102182069300_r65'}
10.1063/1.1680187 / J. Chem. Phys. (1973)
10.1063/1.454886 / J. Chem. Phys. (1988)
{'key': '2024021102182069300_r68', 'first-page': '6104', 'volume': '96', 'year': '1992', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1992)
10.1063/1.438628 / J. Chem. Phys. (1979)
10.1016/0301-0104(82)85006-4 / Chem. Phys. (1982)
10.1063/1.434478 / J. Chem. Phys. (1977)
10.1063/1.437026 / J. Chem. Phys. (1978)
10.1016/0009-2614(84)85320-8 / Chem. Phys. Lett. (1984)
10.1016/0022-2852(80)90031-4 / J. Mol. Spectrosc. (1980)
10.1016/0009-2614(88)80319-1 / Chem. Phys. Lett. (1988)
10.1016/0009-2614(70)87052-X / Chem. Phys. Lett. (1970)
10.1063/1.1673986 / J. Chem. Phys. (1970)
10.1063/1.1679143 / J. Chem. Phys. (1973)
10.1063/1.1673723 / J. Chem. Phys. (1970)
10.1063/1.1679707 / J. Chem. Phys. (1973)
10.1063/1.1678174 / J. Chem. Phys. (1972)
10.1063/1.443631 / J. Chem. Phys. (1982)
10.1063/1.452676 / J. Chem. Phys. (1987)
10.1063/1.451977 / J. Chem. Phys. (1987)
10.1063/1.435738 / J. Chem. Phys. (1978)
10.1016/0009-2614(93)85554-2 / Chem. Phys. Lett. (1993)
10.1063/1.449435 / J. Chem. Phys. (1985)
10.1063/1.459332 / J. Chem. Phys. (1990)
10.1063/1.448127 / J. Chem. Phys. (1984)
10.1080/00268977100100561 / Mol. Phys. (1971)
10.1016/0009-2614(79)80189-X / Chem. Phys. Lett. (1979)
10.1107/S0365110X5700016X / Acta Crystallogr. (1957)
10.1021/j100244a063 / J. Phys. Chem. (1983)
{'key': '2024021102182069300_r89'}
10.1016/0020-0891(63)90026-5 / Infrared Phys. (1963)
{'key': '2024021102182069300_r91'}
{'key': '2024021102182069300_r92'}
10.1063/1.1749433 / J. Chem. Phys. (1934)
10.1063/1.1749581 / J. Chem. Phys. (1935)
10.1021/j100103a020 / J. Phys. Chem. (1993)
{'key': '2024021102182069300_r95', 'first-page': '527', 'volume': '26', 'year': '1992', 'journal-title': 'Int. J. Quantum Chem. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Quantum Chem. Symp. (1992)

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:18 p.m.)
Indexed	2 days, 7 hours ago (Aug. 21, 2025, 12:53 p.m.)
Issued	31 years, 8 months ago (Dec. 1, 1993)
Published	31 years, 8 months ago (Dec. 1, 1993)
Published Print	31 years, 8 months ago (Dec. 1, 1993)

Funders 0

None

BibTeX

@article{Xantheas_1993, title={Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra}, volume={99}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.465599}, DOI={10.1063/1.465599}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Xantheas, Sotiris S. and Dunning, Thom H.}, year={1993}, month=dec, pages={8774–8792} }

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    {
      "key": "2024021102182069300_r2",
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      "volume": "112",
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      "DOI": "10.1038/282459a0",
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    },
    {
      "key": "2024021102182069300_r6",
      "first-page": "2338",
      "volume": "67",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r7",
      "doi-asserted-by": "crossref",
      "first-page": "1351",
      "DOI": "10.1063/1.432402",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "926",
      "DOI": "10.1063/1.445869",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r9",
      "doi-asserted-by": "crossref",
      "first-page": "2481",
      "DOI": "10.1021/ja00007a021",
      "volume": "113",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021102182069300_r10",
      "doi-asserted-by": "crossref",
      "first-page": "7556",
      "DOI": "10.1021/j100172a079",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r11",
      "first-page": "6393",
      "volume": "87",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r12",
      "first-page": "4629",
      "volume": "89",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r13",
      "doi-asserted-by": "crossref",
      "first-page": "2319",
      "DOI": "10.1063/1.452130",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r14",
      "doi-asserted-by": "crossref",
      "first-page": "5892",
      "DOI": "10.1063/1.453511",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r15",
      "volume": "16",
      "year": "1991",
      "journal-title": "LBL Res. Rev."
    },
    {
      "key": "2024021102182069300_r16",
      "doi-asserted-by": "crossref",
      "first-page": "799",
      "DOI": "10.1063/1.1682019",
      "volume": "61",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r17",
      "doi-asserted-by": "crossref",
      "first-page": "4971",
      "DOI": "10.1021/ja00749a001",
      "volume": "93",
      "year": "1971",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021102182069300_r18",
      "doi-asserted-by": "crossref",
      "first-page": "3943",
      "DOI": "10.1021/j100324a051",
      "volume": "92",
      "year": "1988",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021102182069300_r19",
      "doi-asserted-by": "crossref",
      "first-page": "5142",
      "DOI": "10.1063/1.461682",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r20",
      "doi-asserted-by": "crossref",
      "first-page": "2068",
      "DOI": "10.1063/1.459929",
      "volume": "94",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r21",
      "doi-asserted-by": "crossref",
      "first-page": "4453",
      "DOI": "10.1063/1.462808",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r22",
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      "first-page": "9694",
      "DOI": "10.1021/j100177a019",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021102182069300_r23",
      "doi-asserted-by": "crossref",
      "first-page": "5509",
      "DOI": "10.1021/j100377a018",
      "volume": "94",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021102182069300_r24",
      "doi-asserted-by": "crossref",
      "first-page": "7505",
      "DOI": "10.1021/j100198a007",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021102182069300_r25",
      "doi-asserted-by": "crossref",
      "first-page": "6327",
      "DOI": "10.1021/ja00227a008",
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      "year": "1988",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021102182069300_r26",
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      "DOI": "10.1021/ja00238a009",
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      "journal-title": "J. Am. Chem. Soc."
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    {
      "key": "2024021102182069300_r27"
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      "key": "2024021102182069300_r28",
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      "DOI": "10.1063/1.452364",
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    },
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      "key": "2024021102182069300_r29",
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      "first-page": "623",
      "DOI": "10.1071/PH820623",
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    },
    {
      "key": "2024021102182069300_r30",
      "doi-asserted-by": "crossref",
      "first-page": "1937",
      "DOI": "10.1126/science.1411509",
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      "year": "1992",
      "journal-title": "Science"
    },
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      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r30b",
      "doi-asserted-by": "crossref",
      "first-page": "6600",
      "DOI": "10.1063/1.464803",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r31",
      "doi-asserted-by": "crossref",
      "first-page": "6472",
      "DOI": "10.1063/1.457363",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r32",
      "doi-asserted-by": "crossref",
      "first-page": "6628",
      "DOI": "10.1063/1.463666",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r33",
      "doi-asserted-by": "crossref",
      "first-page": "546",
      "DOI": "10.1063/1.1681930",
      "volume": "61",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r34",
      "doi-asserted-by": "crossref",
      "first-page": "3554",
      "DOI": "10.1063/1.448935",
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      "DOI": "10.1016/0009-2614(86)80564-4",
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      "DOI": "10.1016/0009-2614(83)87466-1",
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      "DOI": "10.1063/1.464558",
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    {
      "key": "2024021102182069300_r43"
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    {
      "key": "2024021102182069300_r44",
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      "first-page": "1007",
      "DOI": "10.1063/1.456153",
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      "journal-title": "J. Chem. Phys."
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    {
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      "first-page": "6796",
      "DOI": "10.1063/1.462569",
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    {
      "key": "2024021102182069300_r46"
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    {
      "key": "2024021102182069300_r47"
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      "first-page": "1445",
      "DOI": "10.1063/1.555588",
      "volume": "7",
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      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "2024021102182069300_r51",
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      "first-page": "5877",
      "DOI": "10.1063/1.434794",
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      "first-page": "49",
      "DOI": "10.1016/0301-0104(80)80079-6",
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      "year": "1980",
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    {
      "key": "2024021102182069300_r53"
    },
    {
      "key": "2024021102182069300_r54",
      "doi-asserted-by": "crossref",
      "first-page": "1139",
      "DOI": "10.1063/1.1742731",
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      "year": "1956",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r55",
      "first-page": "159",
      "volume": "59",
      "year": "1975",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021102182069300_r56",
      "first-page": "62",
      "volume": "53",
      "year": "1975",
      "journal-title": "J. Mol. Spectrosc."
    },
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      "key": "2024021102182069300_r57",
      "doi-asserted-by": "crossref",
      "first-page": "498",
      "DOI": "10.1063/1.433969",
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      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r57a",
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      "first-page": "492",
      "DOI": "10.1063/1.433968",
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      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r58",
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      "first-page": "5062",
      "DOI": "10.1063/1.439795",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r59",
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      "first-page": "1",
      "DOI": "10.1016/0022-2852(75)90245-3",
      "volume": "55",
      "year": "1975",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021102182069300_r60",
      "doi-asserted-by": "crossref",
      "first-page": "249",
      "DOI": "10.1007/BF00549690",
      "volume": "36",
      "year": "1975",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021102182069300_r61",
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      "first-page": "3664",
      "DOI": "10.1021/j100263a018",
      "volume": "89",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021102182069300_r62",
      "doi-asserted-by": "crossref",
      "first-page": "2279",
      "DOI": "10.1063/1.450390",
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      "year": "1986",
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    {
      "key": "2024021102182069300_r63",
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      "first-page": "1825",
      "DOI": "10.1063/1.461030",
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      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r64",
      "doi-asserted-by": "crossref",
      "first-page": "6649",
      "DOI": "10.1063/1.463669",
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      "year": "1992",
      "journal-title": "J. Chem. Phys."
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    {
      "key": "2024021102182069300_r65"
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    {
      "key": "2024021102182069300_r66",
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      "first-page": "1325",
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      "year": "1973",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r67",
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      "first-page": "3662",
      "DOI": "10.1063/1.454886",
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      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021102182069300_r68",
      "first-page": "6104",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
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      "first-page": "2703",
      "DOI": "10.1063/1.438628",
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      "year": "1979",
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    {
      "key": "2024021102182069300_r70",
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      "first-page": "95",
      "DOI": "10.1016/0301-0104(82)85006-4",
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    },
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      "key": "2024021102182069300_r71",
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      "DOI": "10.1063/1.434478",
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      "DOI": "10.1016/0009-2614(84)85320-8",
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      "first-page": "391",
      "DOI": "10.1016/0022-2852(80)90031-4",
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      "DOI": "10.1016/0009-2614(88)80319-1",
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      "first-page": "527",
      "DOI": "10.1016/0009-2614(70)87052-X",
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      "DOI": "10.1016/0009-2614(93)85554-2",
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      "DOI": "10.1063/1.449435",
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      "first-page": "585",
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