DOI: 10.1080/00268976900100941. <i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

10.1080/00268976900100941

Crossref journal-article

Informa UK Limited

Molecular Physics (301)

Bibliography

Pulay, P. (1969). Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules. Molecular Physics, 17(2), 197â204.

Authors 1

P. Pulay (first)

References 24 Referenced 2,153

10.1063/1.1727068
10.1063/1.1731469
{'key': 'CIT0003', 'volume-title': 'Einführung in die Quantenchemie', 'author': 'Hellmann J.', 'year': '1937'} / Einführung in die Quantenchemie by Hellmann J. (1937)
10.1103/PhysRev.56.340
10.1063/1.1733827
10.1063/1.1734135
10.1063/1.1726725
10.1063/1.1726985
10.1063/1.1670293
10.1098/rspa.1954.0246
10.1063/1.1732731
10.1063/1.1732475
10.1063/1.1734132
10.1063/1.1725321
10.1063/1.1841204
{'key': 'CIT0016', 'volume-title': 'Molecular Vibrations', 'author': 'Wilson E.B.', 'year': '1955'} / Molecular Vibrations by Wilson E.B. (1955)
10.1063/1.1699170
10.1007/BF00528769
10.1039/tf9494500033
10.1016/0371-1951(63)80017-X
{'key': 'CIT0021', 'first-page': '331', 'volume': '56', 'author': 'Mezei M.', 'year': '1968', 'journal-title': 'Acta chim. hung.'} / Acta chim. hung. by Mezei M. (1968)
{'key': 'CIT0022', 'first-page': '331', 'volume': '56', 'author': 'Gerratt J.', 'year': '1968', 'journal-title': 'Acta chim. hung.'} / Acta chim. hung. by Gerratt J. (1968)
10.1063/1.1670299
{'key': 'CIT0024', 'author': 'Pulay P.', 'journal-title': 'Molec. Phys.'} / Molec. Phys. by Pulay P.

Dates

Type	When
Created	19 years, 2 months ago (May 30, 2006, 9:34 p.m.)
Deposited	8 years, 8 months ago (Dec. 16, 2016, 4:36 a.m.)
Indexed	1 week, 6 days ago (Aug. 7, 2025, 4:49 p.m.)
Issued	56 years, 7 months ago (Jan. 1, 1969)
Published	56 years, 7 months ago (Jan. 1, 1969)
Published Print	56 years, 7 months ago (Jan. 1, 1969)

Funders 0

None

BibTeX

@article{Pulay_1969, title={Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules: I. Theory}, volume={17}, ISSN={1362-3028}, url={http://dx.doi.org/10.1080/00268976900100941}, DOI={10.1080/00268976900100941}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Pulay, P.}, year={1969}, month=jan, pages={197–204} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        7
      ]
    ],
    "date-time": "2025-08-07T20:49:12Z",
    "timestamp": 1754599752995
  },
  "reference-count": 24,
  "publisher": "Informa UK Limited",
  "issue": "2",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1969,
        1
      ]
    ]
  },
  "DOI": "10.1080/00268976900100941",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2006,
        5,
        31
      ]
    ],
    "date-time": "2006-05-31T01:34:57Z",
    "timestamp": 1149039297000
  },
  "page": "197-204",
  "source": "Crossref",
  "is-referenced-by-count": 2153,
  "title": "<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules",
  "prefix": "10.1080",
  "volume": "17",
  "author": [
    {
      "given": "P.",
      "family": "Pulay",
      "sequence": "first",
      "affiliation": []
    }
  ],
  "member": "301",
  "reference": [
    {
      "key": "CIT0001",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1727068"
    },
    {
      "key": "CIT0002",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1731469"
    },
    {
      "key": "CIT0003",
      "volume-title": "Einf\u00fchrung in die Quantenchemie",
      "author": "Hellmann J.",
      "year": "1937"
    },
    {
      "key": "CIT0004",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRev.56.340"
    },
    {
      "key": "CIT0005",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1733827"
    },
    {
      "key": "CIT0006",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1734135"
    },
    {
      "key": "CIT0007",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1726725"
    },
    {
      "key": "CIT0008",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1726985"
    },
    {
      "key": "CIT0009",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1670293"
    },
    {
      "key": "CIT0010",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1954.0246"
    },
    {
      "key": "CIT0011",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1732731"
    },
    {
      "key": "CIT0012",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1732475"
    },
    {
      "key": "CIT0013",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1734132"
    },
    {
      "key": "CIT0014",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1725321"
    },
    {
      "key": "CIT0015",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1841204"
    },
    {
      "key": "CIT0016",
      "volume-title": "Molecular Vibrations",
      "author": "Wilson E.B.",
      "year": "1955"
    },
    {
      "key": "CIT0017",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1699170"
    },
    {
      "key": "CIT0018",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF00528769"
    },
    {
      "key": "CIT0019",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/tf9494500033"
    },
    {
      "key": "CIT0020",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0371-1951(63)80017-X"
    },
    {
      "key": "CIT0021",
      "first-page": "331",
      "volume": "56",
      "author": "Mezei M.",
      "year": "1968",
      "journal-title": "Acta chim. hung."
    },
    {
      "key": "CIT0022",
      "first-page": "331",
      "volume": "56",
      "author": "Gerratt J.",
      "year": "1968",
      "journal-title": "Acta chim. hung."
    },
    {
      "key": "CIT0023",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1670299"
    },
    {
      "key": "CIT0024",
      "author": "Pulay P.",
      "journal-title": "Molec. Phys."
    }
  ],
  "container-title": "Molecular Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "http://www.tandfonline.com/doi/pdf/10.1080/00268976900100941",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2016,
        12,
        16
      ]
    ],
    "date-time": "2016-12-16T09:36:04Z",
    "timestamp": 1481880964000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "http://www.tandfonline.com/doi/abs/10.1080/00268976900100941"
    }
  },
  "subtitle": [
    "I. Theory"
  ],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1969,
        1
      ]
    ]
  },
  "references-count": 24,
  "journal-issue": {
    "issue": "2",
    "published-print": {
      "date-parts": [
        [
          1969,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1080/00268976900100941"
  ],
  "URL": "http://dx.doi.org/10.1080/00268976900100941",
  "relation": {},
  "ISSN": [
    "0026-8976",
    "1362-3028"
  ],
  "subject": [],
  "container-title-short": "Molecular Physics",
  "published": {
    "date-parts": [
      [
        1969,
        1
      ]
    ]
  }
}