DOI: 10.1063/1.1673096. SCF MO's and Molecular Properties of H2O

SCF MO's and Molecular Properties of H2O

10.1063/1.1673096

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

SCF MO's of H2O molecule have been calculated for a geometry very close to the experimental one, using a basis set of 29 STO's. The evaluated HF energy is −76.0384 a.u. Several ground-state one-electron properties have also been computed, viz., the first three electric multipole moments, electric field and gradient field at the nuclei, electric polarizability, and magnetic susceptibility.

Bibliography

Arrighini, G. P., Guidotti, C., & Salvetti, O. (1970). SCF MOâs and Molecular Properties of H2O. The Journal of Chemical Physics, 52(3), 1037â1041.

Authors 3

G. P. Arrighini (first)
C. Guidotti (additional)
O. Salvetti (additional)

References 20 Referenced 53

10.1063/1.1696516 / J. Chem. Phys. (1965)
10.1063/1.1711932 / J. Chem. Phys. (1967)
10.1063/1.1670367 / J. Chem. Phys. (1968)
10.1063/1.1670368 / J. Chem. Phys. (1968)
10.1063/1.1712326 / J. Chem. Phys. (1967)
{'key': '2024020906123048700_r6'}
10.1016/0009-2614(67)85063-2 / Chem. Phys. Letters (1967)
10.1063/1.1670155 / J. Chem. Phys. (1968)
{'key': '2024020906123048700_r9', 'first-page': '47', 'volume': '2', 'year': '1968', 'journal-title': 'Symp. Faraday Soc.'} / Symp. Faraday Soc. (1968)
10.1063/1.1672021 / J. Chem. Phys. (1969)
10.1007/BF00528776 / Theoret. Chim. Acta (1968)
10.1147/rd.91.0002 / IBM J. Res. Develop. (1965)
10.1063/1.1670388 / J. Chem. Phys. (1968)
10.1063/1.1726717 / J. Chem. Phys. (1966)
10.1021/ja00953a003 / J. Am. Chem. Soc. (1966)
{'key': '2024020906123048700_r16', 'first-page': '1580', 'volume': '30', 'year': '1958', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1958)
10.1063/1.1725321 / J. Chem. Phys. (1964)
{'key': '2024020906123048700_r18'}
{'key': '2024020906123048700_r19', 'first-page': '3221', 'volume': '49', 'year': '1968', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1968)
{'key': '2024020906123048700_r20'}

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:38 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 1:22 a.m.)
Issued	55 years, 6 months ago (Feb. 1, 1970)
Published	55 years, 6 months ago (Feb. 1, 1970)
Published Print	55 years, 6 months ago (Feb. 1, 1970)

Funders 0

None

BibTeX

@article{Arrighini_1970, title={SCF MO’s and Molecular Properties of H2O}, volume={52}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1673096}, DOI={10.1063/1.1673096}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Arrighini, G. P. and Guidotti, C. and Salvetti, O.}, year={1970}, month=feb, pages={1037–1041} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T06:22:28Z",
    "timestamp": 1707546148252
  },
  "reference-count": 20,
  "publisher": "AIP Publishing",
  "issue": "3",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  },
  "abstract": "<jats:p>SCF MO's of H2O molecule have been calculated for a geometry very close to the experimental one, using a basis set of 29 STO's. The evaluated HF energy is \u221276.0384 a.u. Several ground-state one-electron properties have also been computed, viz., the first three electric multipole moments, electric field and gradient field at the nuclei, electric polarizability, and magnetic susceptibility.</jats:p>",
  "DOI": "10.1063/1.1673096",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        2,
        6
      ]
    ],
    "date-time": "2004-02-06T19:23:06Z",
    "timestamp": 1076095386000
  },
  "page": "1037-1041",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 53,
  "title": "SCF MO's and Molecular Properties of H2O",
  "prefix": "10.1063",
  "volume": "52",
  "author": [
    {
      "given": "G. P.",
      "family": "Arrighini",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Istituto di Chimica Fisica dell'Universit\u00e0 di Pisa, Via Risorgimento 35, 56100 Pisa, Italy"
        }
      ]
    },
    {
      "given": "C.",
      "family": "Guidotti",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Istituto di Chimica Fisica dell'Universit\u00e0 di Pisa, Via Risorgimento 35, 56100 Pisa, Italy"
        }
      ]
    },
    {
      "given": "O.",
      "family": "Salvetti",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Istituto di Chimica Fisica dell'Universit\u00e0 di Pisa, Via Risorgimento 35, 56100 Pisa, Italy"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020906123048700_r1",
      "doi-asserted-by": "crossref",
      "first-page": "3550",
      "DOI": "10.1063/1.1696516",
      "volume": "43",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r2",
      "doi-asserted-by": "crossref",
      "first-page": "564",
      "DOI": "10.1063/1.1711932",
      "volume": "47",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r3",
      "doi-asserted-by": "crossref",
      "first-page": "2056",
      "DOI": "10.1063/1.1670367",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r4",
      "doi-asserted-by": "crossref",
      "first-page": "2071",
      "DOI": "10.1063/1.1670368",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r5",
      "doi-asserted-by": "crossref",
      "first-page": "2990",
      "DOI": "10.1063/1.1712326",
      "volume": "47",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r6"
    },
    {
      "key": "2024020906123048700_r7",
      "doi-asserted-by": "crossref",
      "first-page": "242",
      "DOI": "10.1016/0009-2614(67)85063-2",
      "volume": "1",
      "year": "1967",
      "journal-title": "Chem. Phys. Letters"
    },
    {
      "key": "2024020906123048700_r8",
      "doi-asserted-by": "crossref",
      "first-page": "882",
      "DOI": "10.1063/1.1670155",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r9",
      "first-page": "47",
      "volume": "2",
      "year": "1968",
      "journal-title": "Symp. Faraday Soc."
    },
    {
      "key": "2024020906123048700_r10",
      "doi-asserted-by": "crossref",
      "first-page": "480",
      "DOI": "10.1063/1.1672021",
      "volume": "51",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r11",
      "doi-asserted-by": "crossref",
      "first-page": "454",
      "DOI": "10.1007/BF00528776",
      "volume": "10",
      "year": "1968",
      "journal-title": "Theoret. Chim. Acta"
    },
    {
      "key": "2024020906123048700_r12",
      "doi-asserted-by": "crossref",
      "first-page": "2",
      "DOI": "10.1147/rd.91.0002",
      "volume": "9",
      "year": "1965",
      "journal-title": "IBM J. Res. Develop."
    },
    {
      "key": "2024020906123048700_r13",
      "doi-asserted-by": "crossref",
      "first-page": "2224",
      "DOI": "10.1063/1.1670388",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r14",
      "doi-asserted-by": "crossref",
      "first-page": "505",
      "DOI": "10.1063/1.1726717",
      "volume": "44",
      "year": "1966",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r15",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1021/ja00953a003",
      "volume": "88",
      "year": "1966",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020906123048700_r16",
      "first-page": "1580",
      "volume": "30",
      "year": "1958",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1374",
      "DOI": "10.1063/1.1725321",
      "volume": "40",
      "year": "1964",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r18"
    },
    {
      "key": "2024020906123048700_r19",
      "first-page": "3221",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906123048700_r20"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/52/3/1037/18866863/1037_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/52/3/1037/18866863/1037_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T06:38:12Z",
    "timestamp": 1707460692000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/52/3/1037/533620/SCF-MO-s-and-Molecular-Properties-of-H2O"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  },
  "references-count": 20,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          1970,
          2,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1673096",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  }
}