DOI: 10.1063/1.450025. Density functional calculations of molecular bond energies

Density functional calculations of molecular bond energies

10.1063/1.450025

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The calculation of molecular bond energies is a sensitive test of exchange-correlation approximations in density functional theory. The well known local density approximation (LDA) gives excellent bond lengths and vibrational frequencies, but seriously overestimates dissociation energies. Therefore, we have investigated the effect on bond energies of nonlocal corrections to the LDA exchange-correlation functional. We consider the nonlocal correction term of Langreth and Mehl, and also a new semiempirical exchange energy correction. Significant improvements over the LDA dissociation energies are obtained in calculations on first-, second-, and third-row homonuclear diatomic systems.

Bibliography

Becke, A. D. (1986). Density functional calculations of molecular bond energies. The Journal of Chemical Physics, 84(8), 4524â4529.

Authors 1

A. D. Becke (first)

References 29 Referenced 1,560

10.1103/PhysRevLett.50.488 / Phys. Rev. Lett. (1983)
10.1103/PhysRevLett.50.1451 / Phys. Rev. Lett. (1983)
10.1080/00268978400101641 / Mol. Phys. (1984)
10.1063/1.442958 / J. Chem. Phys. (1982)
{'key': '2024021003115146000_r4a', 'first-page': '4787', 'volume': '78', 'year': '1983', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1983)
{'key': '2024021003115146000_r5'}
10.1103/PhysRev.136.B864 / Phys. Rev. B (1964)
10.1103/PhysRev.140.A1133 / Phys. Rev. A (1965)
10.1103/PhysRevB.28.1809 / Phys. Rev. B (1983)
10.1103/PhysRevLett.45.566 / Phys. Rev. Lett. (1980)
10.1139/p80-159 / Can. J. Phys. (1980)
10.1103/PhysRevB.24.4264 / Phys. Rev. B (1981)
10.1002/qua.560270507 / Int. J. Quantum Chem. (1985)
{'key': '2024021003115146000_r13'}
10.1103/PhysRevLett.47.446 / Phys. Rev. Lett. (1981)
10.1016/S0092-640X(74)80016-1 / At. Data Nucl. Data Tables (1974)
10.1063/1.1670415 / J. Chem. Phys. (1968)
10.1007/PL00020511 / Theor. Chim. Acta (1978)
10.1007/BF00551408 / Theor. Chim. Acta (1980)
{'key': '2024021003115146000_r19'}
{'key': '2024021003115146000_r20'}
10.1103/PhysRevLett.22.807 / Phys. Rev. Lett. (1969)
{'key': '2024021003115146000_r22', 'first-page': '827', 'volume': '3', 'year': '1970', 'journal-title': 'Int. J. Quantum Chem. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Quantum Chem. Symp. (1970)
10.1002/qua.560230605 / Int. J. Quantum Chem. (1983)
{'key': '2024021003115146000_r24'}
10.1103/PhysRevB.30.2223 / Phys. Rev. B (1984)
{'key': '2024021003115146000_r26'}
10.1063/1.1728082 / J. Chem. Phys. (1966)
10.1016/0009-2614(84)80339-5 / Chem. Phys. Lett. (1984)

Dates

Type	When
Created	23 years ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:29 p.m.)
Indexed	3 weeks ago (July 30, 2025, 11:25 a.m.)
Issued	39 years, 4 months ago (April 15, 1986)
Published	39 years, 4 months ago (April 15, 1986)
Published Print	39 years, 4 months ago (April 15, 1986)

Funders 0

None

BibTeX

@article{Becke_1986, title={Density functional calculations of molecular bond energies}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450025}, DOI={10.1063/1.450025}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Becke, A. D.}, year={1986}, month=apr, pages={4524–4529} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        30
      ]
    ],
    "date-time": "2025-07-30T15:25:33Z",
    "timestamp": 1753889133867
  },
  "reference-count": 29,
  "publisher": "AIP Publishing",
  "issue": "8",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1986,
        4,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The calculation of molecular bond energies is a sensitive test of exchange-correlation approximations in density functional theory. The well known local density approximation (LDA) gives excellent bond lengths and vibrational frequencies, but seriously overestimates dissociation energies. Therefore, we have investigated the effect on bond energies of nonlocal corrections to the LDA exchange-correlation functional. We consider the nonlocal correction term of Langreth and Mehl, and also a new semiempirical exchange energy correction. Significant improvements over the LDA dissociation energies are obtained in calculations on first-, second-, and third-row homonuclear diatomic systems.</jats:p>",
  "DOI": "10.1063/1.450025",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:00:59Z",
    "timestamp": 1027688459000
  },
  "page": "4524-4529",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 1560,
  "title": "Density functional calculations of molecular bond energies",
  "prefix": "10.1063",
  "volume": "84",
  "author": [
    {
      "given": "A. D.",
      "family": "Becke",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, Queen\u2019s University, Kingston, Ontario, Canada K7L 3N6"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021003115146000_r1",
      "doi-asserted-by": "crossref",
      "first-page": "488",
      "DOI": "10.1103/PhysRevLett.50.488",
      "volume": "50",
      "year": "1983",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021003115146000_r2",
      "doi-asserted-by": "crossref",
      "first-page": "1451",
      "DOI": "10.1103/PhysRevLett.50.1451",
      "volume": "50",
      "year": "1983",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021003115146000_r3",
      "doi-asserted-by": "crossref",
      "first-page": "891",
      "DOI": "10.1080/00268978400101641",
      "volume": "52",
      "year": "1984",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021003115146000_r4",
      "doi-asserted-by": "crossref",
      "first-page": "6037",
      "DOI": "10.1063/1.442958",
      "volume": "76",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003115146000_r4a",
      "first-page": "4787",
      "volume": "78",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003115146000_r5"
    },
    {
      "key": "2024021003115146000_r6",
      "doi-asserted-by": "crossref",
      "first-page": "864",
      "DOI": "10.1103/PhysRev.136.B864",
      "volume": "136",
      "year": "1964",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021003115146000_r7",
      "doi-asserted-by": "crossref",
      "first-page": "1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "year": "1965",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021003115146000_r8",
      "doi-asserted-by": "crossref",
      "first-page": "1809",
      "DOI": "10.1103/PhysRevB.28.1809",
      "volume": "28",
      "year": "1983",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021003115146000_r9",
      "doi-asserted-by": "crossref",
      "first-page": "566",
      "DOI": "10.1103/PhysRevLett.45.566",
      "volume": "45",
      "year": "1980",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021003115146000_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1200",
      "DOI": "10.1139/p80-159",
      "volume": "58",
      "year": "1980",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024021003115146000_r11",
      "doi-asserted-by": "crossref",
      "first-page": "4264",
      "DOI": "10.1103/PhysRevB.24.4264",
      "volume": "24",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021003115146000_r12",
      "doi-asserted-by": "crossref",
      "first-page": "585",
      "DOI": "10.1002/qua.560270507",
      "volume": "27",
      "year": "1985",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024021003115146000_r13"
    },
    {
      "key": "2024021003115146000_r14",
      "doi-asserted-by": "crossref",
      "first-page": "446",
      "DOI": "10.1103/PhysRevLett.47.446",
      "volume": "47",
      "year": "1981",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021003115146000_r15",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1016/S0092-640X(74)80016-1",
      "volume": "14",
      "year": "1974",
      "journal-title": "At. Data Nucl. Data Tables"
    },
    {
      "key": "2024021003115146000_r16",
      "doi-asserted-by": "crossref",
      "first-page": "2415",
      "DOI": "10.1063/1.1670415",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003115146000_r17",
      "doi-asserted-by": "crossref",
      "first-page": "143",
      "DOI": "10.1007/PL00020511",
      "volume": "49",
      "year": "1978",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021003115146000_r18",
      "doi-asserted-by": "crossref",
      "first-page": "29",
      "DOI": "10.1007/BF00551408",
      "volume": "55",
      "year": "1980",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021003115146000_r19"
    },
    {
      "key": "2024021003115146000_r20"
    },
    {
      "key": "2024021003115146000_r21",
      "doi-asserted-by": "crossref",
      "first-page": "807",
      "DOI": "10.1103/PhysRevLett.22.807",
      "volume": "22",
      "year": "1969",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021003115146000_r22",
      "first-page": "827",
      "volume": "3",
      "year": "1970",
      "journal-title": "Int. J. Quantum Chem. Quantum Chem. Symp."
    },
    {
      "key": "2024021003115146000_r23",
      "doi-asserted-by": "crossref",
      "first-page": "1915",
      "DOI": "10.1002/qua.560230605",
      "volume": "23",
      "year": "1983",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024021003115146000_r24"
    },
    {
      "key": "2024021003115146000_r25",
      "doi-asserted-by": "crossref",
      "first-page": "2223",
      "DOI": "10.1103/PhysRevB.30.2223",
      "volume": "30",
      "year": "1984",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021003115146000_r26"
    },
    {
      "key": "2024021003115146000_r27",
      "doi-asserted-by": "crossref",
      "first-page": "3161",
      "DOI": "10.1063/1.1728082",
      "volume": "45",
      "year": "1966",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003115146000_r28",
      "doi-asserted-by": "crossref",
      "first-page": "436",
      "DOI": "10.1016/0009-2614(84)80339-5",
      "volume": "109",
      "year": "1984",
      "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/84/8/4524/18957883/4524_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/84/8/4524/18957883/4524_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T04:29:31Z",
    "timestamp": 1707539371000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/84/8/4524/89248/Density-functional-calculations-of-molecular-bond"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1986,
        4,
        15
      ]
    ]
  },
  "references-count": 29,
  "journal-issue": {
    "issue": "8",
    "published-print": {
      "date-parts": [
        [
          1986,
          4,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.450025",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1986,
        4,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1986,
        4,
        15
      ]
    ]
  }
}