DOI: 10.1063/1.443345. Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model

Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model

10.1063/1.443345

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Molecular interactions are partitioned in SCF and correlation energy parts. It is shown that for atomic systems, one can join high quality ’’a priori’’ SCF calculations with a semiempirical estimate of the correlation energy, made using the standard long range multipolar expansion and corrected assuming the 3Σ+u state of H2 as a model (scaling the ’’size’’ of the atomic charge distribution as the ionization potential to the negative 2/3 power) to obtain very good agreement with the available experimental information.

Bibliography

Douketis, C., Scoles, G., Marchetti, S., Zen, M., & Thakkar, A. J. (1982). Intermolecular forces via hybrid HartreeâFockâSCF plus damped dispersion (HFD) energy calculations. An improved spherical model. The Journal of Chemical Physics, 76(6), 3057â3063.

Authors 5

C. Douketis (first)
G. Scoles (additional)
S. Marchetti (additional)
M. Zen (additional)
A. J. Thakkar (additional)

References 41 Referenced 294

10.1016/0009-2614(73)85166-8 / Chem. Phys. Lett. (1973)
{'key': '2024020921514540300_r1a'}
10.1016/0009-2614(75)80278-8 / Chem. Phys. Lett. (1975)
10.1016/0301-0104(77)85124-0 / Chem. Phys. (1977)
10.1063/1.434113 / J. Chem. Phys. (1977)
10.1063/1.435678 / J. Chem. Phys. (1978)
10.1063/1.438007 / J. Chem. Phys. (1979)
{'key': '2024020921514540300_r7', 'first-page': '5719', 'volume': '67', 'year': '1978', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1978)
10.1080/00268977900101591 / Mol. Phys. (1979)
10.1063/1.438620 / J. Chem. Phys. (1979)
10.1103/PhysRevLett.41.236 / Phys. Rev. Lett. (1978)
10.1080/00268977900100191 / Mol. Phys. (1979)
10.1016/0301-0104(78)87049-9 / Chem. Phys. (1978)
10.1080/00268978000100771 / Mol. Phys. (1980)
10.1063/1.438433 / J. Chem. Phys. (1979)
10.1063/1.438434 / J. Chem. Phys. (1979)
10.1063/1.1671379 / J. Chem. Phys. (1969)
10.1088/0022-3700/9/18/009 / J. Phys. B (1976)
{'key': '2024020921514540300_r18', 'first-page': '137', 'volume': '11', 'year': '1973', 'journal-title': 'AIP Conf. Proc.'} / AIP Conf. Proc. (1973)
10.1146/annurev.pc.31.100180.000501 / Annu. Rev. Phys. Chem. (1980)
10.1063/1.438107 / J. Chem. Phys. (1979)
10.1016/0009-2614(79)80362-0 / Chem. Phys. Lett. (1979)
10.1016/0009-2614(74)80155-7 / Chem. Phys. Lett. (1974)
10.1063/1.1674398 / J. Chem. Phys. (1970)
10.1002/qua.560060319 / Int. J. Quantum Chem. (1972)
10.1088/0370-1328/87/2/136 / Proc. Phys. Soc. London (1966)
10.1063/1.1677610 / J. Chem. Phys. (1972)
{'key': '2024020921514540300_r25', 'first-page': '1321', 'volume': '7', 'year': '1974', 'journal-title': 'J. Phys. B'} / J. Phys. B (1974)
10.1063/1.1676705 / J. Chem. Phys. (1971)
10.1103/PhysRevA.18.1781 / Phys. Rev. A (1978)
10.1016/0009-2614(71)85056-X / Chem. Phys. Lett. (1971)
{'key': '2024020921514540300_r29'}
{'key': '2024020921514540300_r30'}
10.1063/1.432569 / J. Chem. Phys. (1976)
10.1063/1.433319 / J. Chem. Phys. (1976)
{'key': '2024020921514540300_r33'}
10.1063/1.438428 / J. Chem. Phys. (1979)
10.1063/1.1677124 / J. Chem. Phys. (1972)
10.1016/0301-0104(77)85194-X / Chem. Phys. (1977)
10.1016/0009-2614(77)80159-0 / Chem. Phys. Lett. (1977)
10.1016/0009-2614(72)80089-7 / Chem. Phys. Lett. (1972)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 6:34 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 1:51 p.m.)
Issued	43 years, 5 months ago (March 15, 1982)
Published	43 years, 5 months ago (March 15, 1982)
Published Print	43 years, 5 months ago (March 15, 1982)

Funders 0

None

BibTeX

@article{Douketis_1982, title={Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model}, volume={76}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.443345}, DOI={10.1063/1.443345}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Douketis, C. and Scoles, G. and Marchetti, S. and Zen, M. and Thakkar, A. J.}, year={1982}, month=mar, pages={3057–3063} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        2
      ]
    ],
    "date-time": "2025-07-02T17:51:29Z",
    "timestamp": 1751478689835
  },
  "reference-count": 41,
  "publisher": "AIP Publishing",
  "issue": "6",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1982,
        3,
        15
      ]
    ]
  },
  "abstract": "<jats:p>Molecular interactions are partitioned in SCF and correlation energy parts. It is shown that for atomic systems, one can join high quality \u2019\u2019a\u2008priori\u2019\u2019 SCF calculations with a semiempirical estimate of the correlation energy, made using the standard long range multipolar expansion and corrected assuming the 3\u03a3+u state of H2 as a model (scaling the \u2019\u2019size\u2019\u2019 of the atomic charge distribution as the ionization potential to the negative 2/3 power) to obtain very good agreement with the available experimental information.</jats:p>",
  "DOI": "10.1063/1.443345",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        28
      ]
    ],
    "date-time": "2003-02-28T16:17:50Z",
    "timestamp": 1046449070000
  },
  "page": "3057-3063",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 294,
  "title": "Intermolecular forces via hybrid Hartree\u2013Fock\u2013SCF plus damped dispersion (HFD) energy calculations. An improved spherical model",
  "prefix": "10.1063",
  "volume": "76",
  "author": [
    {
      "given": "C.",
      "family": "Douketis",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Guelph-Waterloo Centre for Graduate Work in Chenistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1"
        }
      ]
    },
    {
      "given": "G.",
      "family": "Scoles",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Guelph-Waterloo Centre for Graduate Work in Chenistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1"
        }
      ]
    },
    {
      "given": "S.",
      "family": "Marchetti",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Physics, Free University of Trento, 38050 Povo, Trento, Italy"
        }
      ]
    },
    {
      "given": "M.",
      "family": "Zen",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Physics, Free University of Trento, 38050 Povo, Trento, Italy"
        }
      ]
    },
    {
      "given": "A. J.",
      "family": "Thakkar",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Chemistry Department, Queen\u2019s University, Kingston, Ontario, Canada"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020921514540300_r1",
      "doi-asserted-by": "crossref",
      "first-page": "238",
      "DOI": "10.1016/0009-2614(73)85166-8",
      "volume": "20",
      "year": "1973",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020921514540300_r1a"
    },
    {
      "key": "2024020921514540300_r2",
      "doi-asserted-by": "crossref",
      "first-page": "451",
      "DOI": "10.1016/0009-2614(75)80278-8",
      "volume": "36",
      "year": "1975",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020921514540300_r3",
      "doi-asserted-by": "crossref",
      "first-page": "119",
      "DOI": "10.1016/0301-0104(77)85124-0",
      "volume": "19",
      "year": "1977",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020921514540300_r4",
      "doi-asserted-by": "crossref",
      "first-page": "1496",
      "DOI": "10.1063/1.434113",
      "volume": "66",
      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r5",
      "doi-asserted-by": "crossref",
      "first-page": "5501",
      "DOI": "10.1063/1.435678",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r6",
      "doi-asserted-by": "crossref",
      "first-page": "4330",
      "DOI": "10.1063/1.438007",
      "volume": "70",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r7",
      "first-page": "5719",
      "volume": "67",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1080/00268977900101591",
      "volume": "38",
      "year": "1979",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020921514540300_r9",
      "doi-asserted-by": "crossref",
      "first-page": "2637",
      "DOI": "10.1063/1.438620",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r10",
      "doi-asserted-by": "crossref",
      "first-page": "236",
      "DOI": "10.1103/PhysRevLett.41.236",
      "volume": "41",
      "year": "1978",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020921514540300_r11",
      "doi-asserted-by": "crossref",
      "first-page": "237",
      "DOI": "10.1080/00268977900100191",
      "volume": "37",
      "year": "1979",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020921514540300_r12",
      "doi-asserted-by": "crossref",
      "first-page": "175",
      "DOI": "10.1016/0301-0104(78)87049-9",
      "volume": "32",
      "year": "1978",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020921514540300_r13",
      "doi-asserted-by": "crossref",
      "first-page": "895",
      "DOI": "10.1080/00268978000100771",
      "volume": "39",
      "year": "1980",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020921514540300_r14",
      "doi-asserted-by": "crossref",
      "first-page": "1325",
      "DOI": "10.1063/1.438433",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r15",
      "doi-asserted-by": "crossref",
      "first-page": "1340",
      "DOI": "10.1063/1.438434",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r16",
      "doi-asserted-by": "crossref",
      "first-page": "2289",
      "DOI": "10.1063/1.1671379",
      "volume": "50",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r17",
      "doi-asserted-by": "crossref",
      "first-page": "3173",
      "DOI": "10.1088/0022-3700/9/18/009",
      "volume": "9",
      "year": "1976",
      "journal-title": "J. Phys. B"
    },
    {
      "key": "2024020921514540300_r18",
      "first-page": "137",
      "volume": "11",
      "year": "1973",
      "journal-title": "AIP Conf. Proc."
    },
    {
      "key": "2024020921514540300_r19",
      "doi-asserted-by": "crossref",
      "first-page": "81",
      "DOI": "10.1146/annurev.pc.31.100180.000501",
      "volume": "31",
      "year": "1980",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024020921514540300_r20",
      "doi-asserted-by": "crossref",
      "first-page": "107",
      "DOI": "10.1063/1.438107",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r20a",
      "doi-asserted-by": "crossref",
      "first-page": "29",
      "DOI": "10.1016/0009-2614(79)80362-0",
      "volume": "66",
      "year": "1979",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020921514540300_r21",
      "doi-asserted-by": "crossref",
      "first-page": "457",
      "DOI": "10.1016/0009-2614(74)80155-7",
      "volume": "24",
      "year": "1974",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020921514540300_r21a",
      "doi-asserted-by": "crossref",
      "first-page": "2743",
      "DOI": "10.1063/1.1674398",
      "volume": "53",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r22",
      "doi-asserted-by": "crossref",
      "first-page": "593",
      "DOI": "10.1002/qua.560060319",
      "volume": "6",
      "year": "1972",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024020921514540300_r23",
      "doi-asserted-by": "crossref",
      "first-page": "594",
      "DOI": "10.1088/0370-1328/87/2/136",
      "volume": "87",
      "year": "1966",
      "journal-title": "Proc. Phys. Soc. London"
    },
    {
      "key": "2024020921514540300_r24",
      "doi-asserted-by": "crossref",
      "first-page": "2801",
      "DOI": "10.1063/1.1677610",
      "volume": "56",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r25",
      "first-page": "1321",
      "volume": "7",
      "year": "1974",
      "journal-title": "J. Phys. B"
    },
    {
      "key": "2024020921514540300_r26",
      "doi-asserted-by": "crossref",
      "first-page": "4090",
      "DOI": "10.1063/1.1676705",
      "volume": "55",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r27",
      "doi-asserted-by": "crossref",
      "first-page": "1781",
      "DOI": "10.1103/PhysRevA.18.1781",
      "volume": "18",
      "year": "1978",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024020921514540300_r28",
      "doi-asserted-by": "crossref",
      "first-page": "244",
      "DOI": "10.1016/0009-2614(71)85056-X",
      "volume": "12",
      "year": "1971",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020921514540300_r29"
    },
    {
      "key": "2024020921514540300_r30"
    },
    {
      "key": "2024020921514540300_r31",
      "doi-asserted-by": "crossref",
      "first-page": "3063",
      "DOI": "10.1063/1.432569",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r32",
      "doi-asserted-by": "crossref",
      "first-page": "1741",
      "DOI": "10.1063/1.433319",
      "volume": "65",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r33"
    },
    {
      "key": "2024020921514540300_r34",
      "doi-asserted-by": "crossref",
      "first-page": "1283",
      "DOI": "10.1063/1.438428",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r35",
      "doi-asserted-by": "crossref",
      "first-page": "5832",
      "DOI": "10.1063/1.1677124",
      "volume": "56",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020921514540300_r36",
      "doi-asserted-by": "crossref",
      "first-page": "393",
      "DOI": "10.1016/0301-0104(77)85194-X",
      "volume": "21",
      "year": "1977",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020921514540300_r37",
      "doi-asserted-by": "crossref",
      "first-page": "181",
      "DOI": "10.1016/0009-2614(77)80159-0",
      "volume": "50",
      "year": "1977",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020921514540300_r38",
      "doi-asserted-by": "crossref",
      "first-page": "496",
      "DOI": "10.1016/0009-2614(72)80089-7",
      "volume": "13",
      "year": "1972",
      "journal-title": "Chem. Phys. Lett."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/76/6/3057/18935075/3057_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/76/6/3057/18935075/3057_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T23:34:08Z",
    "timestamp": 1707521648000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/76/6/3057/777401/Intermolecular-forces-via-hybrid-Hartree-Fock-SCF"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1982,
        3,
        15
      ]
    ]
  },
  "references-count": 41,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          1982,
          3,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.443345",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1982,
        3,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1982,
        3,
        15
      ]
    ]
  }
}