DOI: 10.1063/1.450810. The local approach: Electronic correlations in small hydrocarbon molecules

The local approach: Electronic correlations in small hydrocarbon molecules

10.1063/1.450810

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The local approach for the computation of electronic correlation energies is applied to ab initio calculations for C2H2, C2H4, and C2H6. Specific correlation patterns arise from the different kinds of bonds. They are investigated and explained. The accuracy of the local approach is improved so that experimental energies can be predicted with high precision. Finally we discuss the range of applicability of this calculational scheme.

Authors 2

G. Stollhoff (first)
P. Vasilopoulos (additional)

References 22 Referenced 50

{'key': '2024021003084965100_r1'}
{'key': '2024021003084965100_r2', 'first-page': '251', 'volume': '26', 'year': '1977', 'journal-title': 'Z. Phys. B'} / Z. Phys. B (1977)
10.1007/BF01321187 / Z. Phys. B (1978)
10.1063/1.440693 / J. Chem. Phys. (1980)
10.1007/BF01640346 / Z. Phys. B (1982)
10.1007/BF01333951 / Z. Phys. B (1979)
{'key': '2024021003084965100_r7'}
10.1103/PhysRevB.24.7351 / Phys. Rev. B (1981)
10.1063/1.1696113 / J. Chem. Phys. (1965)
{'key': '2024021003084965100_r10'}
10.1002/jcc.540030206 / J. Comput. Chem. (1982)
10.1016/S0065-3276(08)60567-5 / Adv. Quantum Chem. (1973)
10.1002/jcc.540030207 / J. Comput. Chem. (1982)
10.1063/1.431665 / J. Chem. Phys. (1975)
{'key': '2024021003084965100_r15'}
10.1007/BF01295470 / Z. Phys. B (1981)
{'key': '2024021003084965100_r17', 'first-page': '314', 'volume': '29', 'year': '1984', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1984)
{'key': '2024021003084965100_r18'}
10.1007/BF01304436 / Z. Phys. B (1985)
{'key': '2024021003084965100_r20'}
10.1103/PhysRevB.31.6633 / Phys. Rev. B (1985)
10.1103/PhysRevB.26.4278 / Phys. Rev. B (1982)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:26 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 2:18 a.m.)
Issued	39 years, 5 months ago (March 1, 1986)
Published	39 years, 5 months ago (March 1, 1986)
Published Print	39 years, 5 months ago (March 1, 1986)

Funders 0

None

BibTeX

@article{Stollhoff_1986, title={The local approach: Electronic correlations in small hydrocarbon molecules}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450810}, DOI={10.1063/1.450810}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stollhoff, G. and Vasilopoulos, P.}, year={1986}, month=mar, pages={2744–2752} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T07:18:48Z",
    "timestamp": 1707635928952
  },
  "reference-count": 22,
  "publisher": "AIP Publishing",
  "issue": "5",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1986,
        3,
        1
      ]
    ]
  },
  "abstract": "<jats:p>The local approach for the computation of electronic correlation energies is applied to ab\u2008initio calculations for C2H2, C2H4, and C2H6. Specific correlation patterns arise from the different kinds of bonds. They are investigated and explained. The accuracy of the local approach is improved so that experimental energies can be predicted with high precision. Finally we discuss the range of applicability of this calculational scheme.</jats:p>",
  "DOI": "10.1063/1.450810",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:00:59Z",
    "timestamp": 1027688459000
  },
  "page": "2744-2752",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 50,
  "title": "The local approach: Electronic correlations in small hydrocarbon molecules",
  "prefix": "10.1063",
  "volume": "84",
  "author": [
    {
      "given": "G.",
      "family": "Stollhoff",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Max-Planck-Instit\u00fct f\u00fcr Festk\u00f6rperforschung, 7000 Stuttgart 80, Federal Republic of Germany"
        }
      ]
    },
    {
      "given": "P.",
      "family": "Vasilopoulos",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Max-Planck-Instit\u00fct f\u00fcr Festk\u00f6rperforschung, 7000 Stuttgart 80, Federal Republic of Germany"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021003084965100_r1"
    },
    {
      "key": "2024021003084965100_r2",
      "first-page": "251",
      "volume": "26",
      "year": "1977",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021003084965100_r3",
      "doi-asserted-by": "crossref",
      "first-page": "231",
      "DOI": "10.1007/BF01321187",
      "volume": "29",
      "year": "1978",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021003084965100_r4",
      "doi-asserted-by": "crossref",
      "first-page": "4548",
      "DOI": "10.1063/1.440693",
      "volume": "73",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003084965100_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1007/BF01640346",
      "volume": "46",
      "year": "1982",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021003084965100_r6",
      "doi-asserted-by": "crossref",
      "first-page": "23",
      "DOI": "10.1007/BF01333951",
      "volume": "36",
      "year": "1979",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021003084965100_r7"
    },
    {
      "key": "2024021003084965100_r8",
      "doi-asserted-by": "crossref",
      "first-page": "7351",
      "DOI": "10.1103/PhysRevB.24.7351",
      "volume": "24",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021003084965100_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1293",
      "DOI": "10.1063/1.1696113",
      "volume": "42",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003084965100_r10"
    },
    {
      "key": "2024021003084965100_r11",
      "doi-asserted-by": "crossref",
      "first-page": "154",
      "DOI": "10.1002/jcc.540030206",
      "volume": "3",
      "year": "1982",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024021003084965100_r12",
      "doi-asserted-by": "crossref",
      "first-page": "315",
      "DOI": "10.1016/S0065-3276(08)60567-5",
      "volume": "7",
      "year": "1973",
      "journal-title": "Adv. Quantum Chem."
    },
    {
      "key": "2024021003084965100_r13",
      "doi-asserted-by": "crossref",
      "first-page": "165",
      "DOI": "10.1002/jcc.540030207",
      "volume": "3",
      "year": "1982",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024021003084965100_r14",
      "doi-asserted-by": "crossref",
      "first-page": "2356",
      "DOI": "10.1063/1.431665",
      "volume": "63",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003084965100_r15"
    },
    {
      "key": "2024021003084965100_r16",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1007/BF01295470",
      "volume": "43",
      "year": "1981",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021003084965100_r17",
      "first-page": "314",
      "volume": "29",
      "year": "1984",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021003084965100_r18"
    },
    {
      "key": "2024021003084965100_r19",
      "doi-asserted-by": "crossref",
      "first-page": "171",
      "DOI": "10.1007/BF01304436",
      "volume": "60",
      "year": "1985",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021003084965100_r20"
    },
    {
      "key": "2024021003084965100_r21",
      "doi-asserted-by": "crossref",
      "first-page": "6633",
      "DOI": "10.1103/PhysRevB.31.6633",
      "volume": "31",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021003084965100_r22",
      "doi-asserted-by": "crossref",
      "first-page": "4278",
      "DOI": "10.1103/PhysRevB.26.4278",
      "volume": "26",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    }
  ],
  "updated-by": [
    {
      "updated": {
        "date-parts": [
          [
            1986,
            9,
            1
          ]
        ],
        "date-time": "1986-09-01T00:00:00Z",
        "timestamp": 525916800000
      },
      "DOI": "10.1063/1.451867",
      "type": "correction",
      "source": "publisher",
      "label": "Correction"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/84/5/2744/18957743/2744_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/84/5/2744/18957743/2744_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T04:26:45Z",
    "timestamp": 1707539205000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/84/5/2744/91851/The-local-approach-Electronic-correlations-in"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1986,
        3,
        1
      ]
    ]
  },
  "references-count": 22,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          1986,
          3,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.450810",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1986,
        3,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1986,
        3,
        1
      ]
    ]
  }
}