DOI: 10.1063/1.472905. Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level

Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level

10.1063/1.472905

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Nuclear magnetic shielding tensor functions for H2, HF, N2, CO, and F2 are calculated at the coupled-cluster singles and doubles level augmented by a perturbative correction for triple excitations [CCSD(T)]. The shielding constants for the lowest rovibrational states of these diatomics are obtained by solving the rovibrational Schrödinger equation with the finite-element method. For H, C, and F, absolute scales for the nuclear magnetic shielding constants have been obtained by combining computed diamagnetic shieldings with paramagnetic contributions deduced from measured spin-rotation constants and calculated rovibrational corrections. Since the experimental spin-rotation constants for N2 and CO are inaccurate, shielding scales for N and O based on coupled cluster calculations are probably the most accurate available.

Bibliography

Sundholm, D., Gauss, J., & SchÃ¤fer, A. (1996). Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level. The Journal of Chemical Physics, 105(24), 11051â11059.

Authors 3

Dage Sundholm (first)
Jürgen Gauss (additional)
Ansgar Schäfer (additional)

References 75 Referenced 162

10.1021/cr60292a003 / Chem. Rev. (1974)
10.1051/jphysrad:01937008010039700 / J. Phys. Radium (1937)
10.1080/00268975800100261 / Mol. Phys. (1958)
10.1080/00268977400100711 / Mol. Phys. (1974)
10.1021/ja00179a005 / J. Am. Chem. Soc. (1990)
10.1002/ijch.198000020 / Isr. J. Chem. (1980)
10.1063/1.448625 / J. Chem. Phys. (1985)
10.1016/0009-2614(90)80113-R / Chem. Phys. Lett. (1990)
10.1016/0009-2614(92)85598-5 / Chem. Phys. Lett. (1992)
10.1063/1.466161 / J. Chem. Phys. (1993)
10.1016/0009-2614(93)80013-F / Chem. Phys. Lett. (1993)
10.1063/1.467070 / J. Chem. Phys. (1994)
10.1080/00268979400100071 / Mol. Phys. (1994)
10.1007/BF01113553 / Theor. Chim. Acta (1994)
10.1063/1.466812 / J. Chem. Phys. (1994)
10.1016/0009-2614(94)01031-5 / Chem. Phys. Lett. (1994)
10.1063/1.469397 / J. Chem. Phys. (1995)
10.1063/1.470240 / J. Chem. Phys. (1995)
10.1063/1.471005 / J. Chem. Phys. (1996)
10.1016/0009-2614(71)80431-1 / Chem. Phys. Lett. (1971)
{'key': '2024021106093029900_r15', 'first-page': '29', 'volume': '27', 'year': '1977', 'journal-title': 'J. Magn. Res.'} / J. Magn. Res. (1977)
{'key': '2024021106093029900_r16', 'first-page': '23', 'volume': '27', 'year': '1977', 'journal-title': 'J. Magn. Res.'} / J. Magn. Res. (1977)
10.1063/1.443164 / J. Chem. Phys. (1982)
10.1016/S0009-2614(89)87395-6 / Chem. Phys. Lett. (1989)
10.1016/0009-2614(90)87031-L / Chem. Phys. Lett. (1990)
{'key': '2024021106093029900_r19'}
10.1063/1.472143 / J. Chem. Phys. (1996)
{'key': '2024021106093029900_r21', 'first-page': '879', 'volume': '26', 'year': '1992', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1992)
10.1063/1.463096 / J. Chem. Phys. (1992)
{'key': '2024021106093029900_r23'}
10.1063/1.456153 / J. Chem. Phys. (1989)
{'key': '2024021106093029900_r25'}
10.1016/0009-2614(95)00869-6 / Chem. Phys. Lett. (1995)
{'key': '2024021106093029900_r27'}
{'key': '2024021106093029900_r28'}
10.1103/PhysRev.90.232 / Phys. Rev. (1953)
10.1103/PhysRevA.9.609 / Phys. Rev. A (1974)
{'key': '2024021106093029900_r31', 'first-page': '55', 'volume': '22', 'year': '1974', 'journal-title': 'Vestn. Leningr. Univ.'} / Vestn. Leningr. Univ. (1974)
10.1080/00268978300100321 / Mol. Phys. (1983)
10.1103/PhysRev.90.260 / Phys. Rev. (1953)
10.1103/PhysRev.112.1929 / Phys. Rev. (1958)
10.1103/PhysRevA.4.1945 / Phys. Rev. A (1971)
{'key': '2024021106093029900_r36'}
{'key': '2024021106093029900_r37'}
10.1063/1.1669754 / J. Chem. Phys. (1968)
10.1063/1.449519 / J. Chem. Phys. (1985)
10.1063/1.441135 / J. Chem. Phys. (1981)
10.1063/1.433799 / J. Chem. Phys. (1977)
10.1103/PhysRevA.24.144 / Phys. Rev. A (1981)
10.1002/jrs.1250080507 / J. Raman Spectrosc. (1979)
{'key': '2024021106093029900_r44'}
10.1063/1.1700967 / J. Chem. Phys. (1961)
{'key': '2024021106093029900_r46'}
{'key': '2024021106093029900_r47'}
{'key': '2024021106093029900_r48'}
10.1016/0301-0104(77)87016-X / Chem. Phys. (1977)
10.1063/1.441072 / J. Chem. Phys. (1981)
10.1139/p76-159 / Can. J. Phys. (1976)
10.1063/1.467724 / J. Chem. Phys. (1994)
10.1063/1.470860 / J. Chem. Phys. (1996)
10.1080/00268979100100431 / Mol. Phys. (1991)
10.1063/1.440135 / J. Chem. Phys. (1980)
10.1063/1.451891 / J. Chem. Phys. (1987)
10.1063/1.447799 / J. Chem. Phys. (1984)
10.1002/bbpc.199500022 / Ber. Bunsenges. Phys. Chem. (1995)
10.1103/RevModPhys.27.276 / Rev. Mod. Phys. (1955)
{'key': '2024021106093029900_r60', 'first-page': '1533', 'volume': '113', 'year': '1964', 'journal-title': 'Phys. Rev.'} / Phys. Rev. (1964)
10.1063/1.440797 / J. Chem. Phys. (1981)
10.1063/1.458375 / J. Chem. Phys. (1990)
10.1016/0092-640X(73)90020-X / At. Data Nucl. Data Tables (1973)
10.1016/0009-2614(94)01409-O / Chem. Phys. Lett. (1995)
{'key': '2024021106093029900_r65'}
{'key': '2024021106093029900_r66', 'first-page': '23', 'volume': '11', 'year': '1966', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1966)
10.1016/0009-2614(87)87173-7 / Chem. Phys. Lett. (1987)
{'key': '2024021106093029900_r68'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 1:09 a.m.)
Indexed	1 week, 4 days ago (Aug. 27, 2025, 11:44 a.m.)
Issued	28 years, 8 months ago (Dec. 22, 1996)
Published	28 years, 8 months ago (Dec. 22, 1996)
Published Print	28 years, 8 months ago (Dec. 22, 1996)

Funders 0

None

BibTeX

@article{Sundholm_1996, title={Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472905}, DOI={10.1063/1.472905}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sundholm, Dage and Gauss, Jürgen and Schäfer, Ansgar}, year={1996}, month=dec, pages={11051–11059} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        27
      ]
    ],
    "date-time": "2025-08-27T15:44:32Z",
    "timestamp": 1756309472137
  },
  "reference-count": 75,
  "publisher": "AIP Publishing",
  "issue": "24",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1996,
        12,
        22
      ]
    ]
  },
  "abstract": "<jats:p>Nuclear magnetic shielding tensor functions for H2, HF, N2, CO, and F2 are calculated at the coupled-cluster singles and doubles level augmented by a perturbative correction for triple excitations [CCSD(T)]. The shielding constants for the lowest rovibrational states of these diatomics are obtained by solving the rovibrational Schr\u00f6dinger equation with the finite-element method. For H, C, and F, absolute scales for the nuclear magnetic shielding constants have been obtained by combining computed diamagnetic shieldings with paramagnetic contributions deduced from measured spin-rotation constants and calculated rovibrational corrections. Since the experimental spin-rotation constants for N2 and CO are inaccurate, shielding scales for N and O based on coupled cluster calculations are probably the most accurate available.</jats:p>",
  "DOI": "10.1063/1.472905",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:10:38Z",
    "timestamp": 1027685438000
  },
  "page": "11051-11059",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 162,
  "title": "Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level",
  "prefix": "10.1063",
  "volume": "105",
  "author": [
    {
      "given": "Dage",
      "family": "Sundholm",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Helsinki, Finland"
        }
      ]
    },
    {
      "given": "J\u00fcrgen",
      "family": "Gauss",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institut f\u00fcr Physikalische Chemie, Universit\u00e4t Mainz, D-55099 Mainz, Germany"
        }
      ]
    },
    {
      "given": "Ansgar",
      "family": "Sch\u00e4fer",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Lehrstuhl f\u00fcr Theoretische Chemie, Institut f\u00fcr Physikalische Chemie, Universit\u00e4t Karlsruhe, D-76128 Karlsruhe, Germany"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021106093029900_r1",
      "doi-asserted-by": "crossref",
      "first-page": "653",
      "DOI": "10.1021/cr60292a003",
      "volume": "74",
      "year": "1974",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "2024021106093029900_r2",
      "doi-asserted-by": "crossref",
      "first-page": "397",
      "DOI": "10.1051/jphysrad:01937008010039700",
      "volume": "8",
      "year": "1937",
      "journal-title": "J. Phys. Radium"
    },
    {
      "key": "2024021106093029900_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "203",
      "DOI": "10.1080/00268975800100261",
      "volume": "1",
      "year": "1958",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021106093029900_r2b",
      "doi-asserted-by": "crossref",
      "first-page": "789",
      "DOI": "10.1080/00268977400100711",
      "volume": "27",
      "year": "1974",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021106093029900_r2c",
      "doi-asserted-by": "crossref",
      "first-page": "8251",
      "DOI": "10.1021/ja00179a005",
      "volume": "112",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021106093029900_r3",
      "doi-asserted-by": "crossref",
      "first-page": "193",
      "DOI": "10.1002/ijch.198000020",
      "volume": "19",
      "year": "1980",
      "journal-title": "Isr. J. Chem."
    },
    {
      "key": "2024021106093029900_r4",
      "doi-asserted-by": "crossref",
      "first-page": "5035",
      "DOI": "10.1063/1.448625",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r5",
      "doi-asserted-by": "crossref",
      "first-page": "292",
      "DOI": "10.1016/0009-2614(90)80113-R",
      "volume": "175",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r6",
      "doi-asserted-by": "crossref",
      "first-page": "614",
      "DOI": "10.1016/0009-2614(92)85598-5",
      "volume": "191",
      "year": "1992",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r6a",
      "doi-asserted-by": "crossref",
      "first-page": "3629",
      "DOI": "10.1063/1.466161",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r7",
      "doi-asserted-by": "crossref",
      "first-page": "563",
      "DOI": "10.1016/0009-2614(93)80013-F",
      "volume": "205",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r8",
      "doi-asserted-by": "crossref",
      "first-page": "6608",
      "DOI": "10.1063/1.467070",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r9",
      "doi-asserted-by": "crossref",
      "first-page": "87",
      "DOI": "10.1080/00268979400100071",
      "volume": "81",
      "year": "1994",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021106093029900_r9a",
      "doi-asserted-by": "crossref",
      "first-page": "351",
      "DOI": "10.1007/BF01113553",
      "volume": "88",
      "year": "1994",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021106093029900_r10",
      "doi-asserted-by": "crossref",
      "first-page": "8178",
      "DOI": "10.1063/1.466812",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r11",
      "doi-asserted-by": "crossref",
      "first-page": "198",
      "DOI": "10.1016/0009-2614(94)01031-5",
      "volume": "229",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r12",
      "doi-asserted-by": "crossref",
      "first-page": "251",
      "DOI": "10.1063/1.469397",
      "volume": "102",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r12a",
      "doi-asserted-by": "crossref",
      "first-page": "3561",
      "DOI": "10.1063/1.470240",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r13",
      "doi-asserted-by": "crossref",
      "first-page": "2574",
      "DOI": "10.1063/1.471005",
      "volume": "104",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r14",
      "doi-asserted-by": "crossref",
      "first-page": "470",
      "DOI": "10.1016/0009-2614(71)80431-1",
      "volume": "8",
      "year": "1971",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r15",
      "first-page": "29",
      "volume": "27",
      "year": "1977",
      "journal-title": "J. Magn. Res."
    },
    {
      "key": "2024021106093029900_r16",
      "first-page": "23",
      "volume": "27",
      "year": "1977",
      "journal-title": "J. Magn. Res."
    },
    {
      "key": "2024021106093029900_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1910",
      "DOI": "10.1063/1.443164",
      "volume": "76",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r18",
      "doi-asserted-by": "crossref",
      "first-page": "479",
      "DOI": "10.1016/S0009-2614(89)87395-6",
      "volume": "157",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r18a",
      "doi-asserted-by": "crossref",
      "first-page": "513",
      "DOI": "10.1016/0009-2614(90)87031-L",
      "volume": "165",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r19"
    },
    {
      "key": "2024021106093029900_r20",
      "doi-asserted-by": "crossref",
      "first-page": "2804",
      "DOI": "10.1063/1.472143",
      "volume": "105",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r21",
      "first-page": "879",
      "volume": "26",
      "year": "1992",
      "journal-title": "Int. J. Quantum Chem. Symp."
    },
    {
      "key": "2024021106093029900_r22",
      "doi-asserted-by": "crossref",
      "first-page": "2571",
      "DOI": "10.1063/1.463096",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r23"
    },
    {
      "key": "2024021106093029900_r24",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r25"
    },
    {
      "key": "2024021106093029900_r26",
      "doi-asserted-by": "crossref",
      "first-page": "264",
      "DOI": "10.1016/0009-2614(95)00869-6",
      "volume": "243",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r27"
    },
    {
      "key": "2024021106093029900_r28"
    },
    {
      "key": "2024021106093029900_r29",
      "doi-asserted-by": "crossref",
      "first-page": "232",
      "DOI": "10.1103/PhysRev.90.232",
      "volume": "90",
      "year": "1953",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021106093029900_r30",
      "doi-asserted-by": "crossref",
      "first-page": "609",
      "DOI": "10.1103/PhysRevA.9.609",
      "volume": "9",
      "year": "1974",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021106093029900_r31",
      "first-page": "55",
      "volume": "22",
      "year": "1974",
      "journal-title": "Vestn. Leningr. Univ."
    },
    {
      "key": "2024021106093029900_r32",
      "doi-asserted-by": "crossref",
      "first-page": "439",
      "DOI": "10.1080/00268978300100321",
      "volume": "48",
      "year": "1983",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021106093029900_r33",
      "doi-asserted-by": "crossref",
      "first-page": "260",
      "DOI": "10.1103/PhysRev.90.260",
      "volume": "90",
      "year": "1953",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021106093029900_r34",
      "doi-asserted-by": "crossref",
      "first-page": "1929",
      "DOI": "10.1103/PhysRev.112.1929",
      "volume": "112",
      "year": "1958",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021106093029900_r35",
      "doi-asserted-by": "crossref",
      "first-page": "1945",
      "DOI": "10.1103/PhysRevA.4.1945",
      "volume": "4",
      "year": "1971",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021106093029900_r36"
    },
    {
      "key": "2024021106093029900_r37"
    },
    {
      "key": "2024021106093029900_r38",
      "doi-asserted-by": "crossref",
      "first-page": "4148",
      "DOI": "10.1063/1.1669754",
      "volume": "48",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r39",
      "doi-asserted-by": "crossref",
      "first-page": "548",
      "DOI": "10.1063/1.449519",
      "volume": "83",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r40",
      "doi-asserted-by": "crossref",
      "first-page": "853",
      "DOI": "10.1063/1.441135",
      "volume": "74",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r41",
      "doi-asserted-by": "crossref",
      "first-page": "4977",
      "DOI": "10.1063/1.433799",
      "volume": "66",
      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r42",
      "doi-asserted-by": "crossref",
      "first-page": "144",
      "DOI": "10.1103/PhysRevA.24.144",
      "volume": "24",
      "year": "1981",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021106093029900_r43",
      "doi-asserted-by": "crossref",
      "first-page": "251",
      "DOI": "10.1002/jrs.1250080507",
      "volume": "8",
      "year": "1979",
      "journal-title": "J. Raman Spectrosc."
    },
    {
      "key": "2024021106093029900_r44"
    },
    {
      "key": "2024021106093029900_r45",
      "doi-asserted-by": "crossref",
      "first-page": "420",
      "DOI": "10.1063/1.1700967",
      "volume": "34",
      "year": "1961",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r46"
    },
    {
      "key": "2024021106093029900_r47"
    },
    {
      "key": "2024021106093029900_r48"
    },
    {
      "key": "2024021106093029900_r49",
      "doi-asserted-by": "crossref",
      "first-page": "319",
      "DOI": "10.1016/0301-0104(77)87016-X",
      "volume": "22",
      "year": "1977",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021106093029900_r50",
      "doi-asserted-by": "crossref",
      "first-page": "6990",
      "DOI": "10.1063/1.441072",
      "volume": "74",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r51",
      "doi-asserted-by": "crossref",
      "first-page": "1343",
      "DOI": "10.1139/p76-159",
      "volume": "54",
      "year": "1976",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024021106093029900_r52",
      "doi-asserted-by": "crossref",
      "first-page": "2180",
      "DOI": "10.1063/1.467724",
      "volume": "101",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r53",
      "doi-asserted-by": "crossref",
      "first-page": "648",
      "DOI": "10.1063/1.470860",
      "volume": "104",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r54",
      "doi-asserted-by": "crossref",
      "first-page": "559",
      "DOI": "10.1080/00268979100100431",
      "volume": "72",
      "year": "1991",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021106093029900_r55",
      "doi-asserted-by": "crossref",
      "first-page": "6013",
      "DOI": "10.1063/1.440135",
      "volume": "73",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r56",
      "doi-asserted-by": "crossref",
      "first-page": "4305",
      "DOI": "10.1063/1.451891",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r57",
      "doi-asserted-by": "crossref",
      "first-page": "1057",
      "DOI": "10.1063/1.447799",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r58",
      "doi-asserted-by": "crossref",
      "first-page": "1001",
      "DOI": "10.1002/bbpc.199500022",
      "volume": "99",
      "year": "1995",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2024021106093029900_r59",
      "doi-asserted-by": "crossref",
      "first-page": "276",
      "DOI": "10.1103/RevModPhys.27.276",
      "volume": "27",
      "year": "1955",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "2024021106093029900_r60",
      "first-page": "1533",
      "volume": "113",
      "year": "1964",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021106093029900_r61",
      "doi-asserted-by": "crossref",
      "first-page": "81",
      "DOI": "10.1063/1.440797",
      "volume": "74",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r62",
      "doi-asserted-by": "crossref",
      "first-page": "6036",
      "DOI": "10.1063/1.458375",
      "volume": "92",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106093029900_r63",
      "doi-asserted-by": "crossref",
      "first-page": "311",
      "DOI": "10.1016/0092-640X(73)90020-X",
      "volume": "12",
      "year": "1973",
      "journal-title": "At. Data Nucl. Data Tables"
    },
    {
      "key": "2024021106093029900_r64",
      "doi-asserted-by": "crossref",
      "first-page": "95",
      "DOI": "10.1016/0009-2614(94)01409-O",
      "volume": "233",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r65"
    },
    {
      "key": "2024021106093029900_r66",
      "first-page": "23",
      "volume": "11",
      "year": "1966",
      "journal-title": "Bull. Am. Phys. Soc."
    },
    {
      "key": "2024021106093029900_r67",
      "doi-asserted-by": "crossref",
      "first-page": "461",
      "DOI": "10.1016/0009-2614(87)87173-7",
      "volume": "134",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106093029900_r68"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/105/24/11051/19074120/11051_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/105/24/11051/19074120/11051_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T06:09:55Z",
    "timestamp": 1707631795000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/105/24/11051/293975/Rovibrationally-averaged-nuclear-magnetic"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1996,
        12,
        22
      ]
    ]
  },
  "references-count": 75,
  "journal-issue": {
    "issue": "24",
    "published-print": {
      "date-parts": [
        [
          1996,
          12,
          22
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.472905",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1996,
        12,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1996,
        12,
        22
      ]
    ]
  }
}