DOI: 10.1063/1.438197. Improved a b i n i t i o effective core potentials for molecular calculations

Improved a b i n i t i o effective core potentials for molecular calculations

10.1063/1.438197

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have investigated the sources of error in bond lengths and dissociation energies computed from ab initio effective potentials derived from Phillips–Kleinman type pseudo-orbitals. We propose an alternate pseudo-orbital, effective potential treatment with the primary objective of agreement with all-electron molecular calculations. This new treatment forces the pseudo-orbitals to match precisely the Hartree–Fock orbitals in the valence region and thereby eliminates the major cause of error in the earlier calculations. Effective core potentials derived from these revised pseudo-orbitals were used to compute potential energy curves for the ground states of F2, Cl2, and LiCl and the results are compared with previous all-electron and effective potential calculations. Our effective potentials yield dissociation energies and bond lengths which are in excellent agreement with the all-electron values. Furthermore, in contrast to other procedures, our revised effective potentials result in an excellent description of the inner repulsive walls of the dissociation curves.

Bibliography

Christiansen, P. A., Lee, Y. S., & Pitzer, K. S. (1979). Improved a bâi n i t i o effective core potentials for molecular calculations. The Journal of Chemical Physics, 71(11), 4445â4450.

Authors 3

Phillip A. Christiansen (first)
Yoon S. Lee (additional)
Kenneth S. Pitzer (additional)

References 24 Referenced 316

10.1103/PhysRev.116.287 / Phys. Rev. (1959)
10.1063/1.1670479 / J. Chem. Phys. (1968)
10.1002/9780470143612.ch6 / Adv. Chem. Phys. (1969)
10.1016/0009-2614(63)80049-4 / Chem. Phys. Lett. (1968)
10.1016/0009-2614(74)80079-5 / Chem. Phys. Lett. (1974)
10.1016/0009-2614(72)80459-7 / Chem. Phys. Lett. (1972)
10.1007/BF00528307 / Theor. Chim. Acta (1972)
10.1063/1.1681443 / J. Chem. Phys. (1974)
10.1063/1.435532 / J. Chem. Phys. (1978)
10.1021/ja00840a005 / J. Am. Chem. Soc. (1975)
10.1063/1.431844 / J. Chem. Phys. (1975)
10.1063/1.432051 / J. Chem. Phys. (1976)
10.1063/1.432900 / J. Chem. Phys. (1976)
10.1063/1.436172 / J. Chem. Phys. (1978)
10.1063/1.436650 / J. Chem. Phys. (1978)
10.1063/1.435945 / J. Chem. Phys. (1978)
{'key': '2024020918262086400_r16'}
10.1063/1.430993 / J. Chem. Phys. (1975)
{'key': '2024020918262086400_r17'}
{'key': '2024020918262086400_r18'}
10.1007/BF00963468 / Theor. Chim. Acta (1975)
10.1103/PhysRevB.15.5038 / Phys. Rev. B (1977)
{'key': '2024020918262086400_r21'}
{'key': '2024020918262086400_r22'}

Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 4:39 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:29 p.m.)
Indexed	11 months, 3 weeks ago (Aug. 24, 2024, 7:10 p.m.)
Issued	45 years, 8 months ago (Dec. 1, 1979)
Published	45 years, 8 months ago (Dec. 1, 1979)
Published Print	45 years, 8 months ago (Dec. 1, 1979)

Funders 0

None

BibTeX

@article{Christiansen_1979, title={Improved a b i n i t i o effective core potentials for molecular calculations}, volume={71}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438197}, DOI={10.1063/1.438197}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Christiansen, Phillip A. and Lee, Yoon S. and Pitzer, Kenneth S.}, year={1979}, month=dec, pages={4445–4450} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        8,
        24
      ]
    ],
    "date-time": "2024-08-24T23:10:07Z",
    "timestamp": 1724541007030
  },
  "reference-count": 24,
  "publisher": "AIP Publishing",
  "issue": "11",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1979,
        12,
        1
      ]
    ]
  },
  "abstract": "<jats:p>We have investigated the sources of error in bond lengths and dissociation energies computed from ab\u2008initio effective potentials derived from Phillips\u2013Kleinman type pseudo-orbitals. We propose an alternate pseudo-orbital, effective potential treatment with the primary objective of agreement with all-electron molecular calculations. This new treatment forces the pseudo-orbitals to match precisely the Hartree\u2013Fock orbitals in the valence region and thereby eliminates the major cause of error in the earlier calculations. Effective core potentials derived from these revised pseudo-orbitals were used to compute potential energy curves for the ground states of F2, Cl2, and LiCl and the results are compared with previous all-electron and effective potential calculations. Our effective potentials yield dissociation energies and bond lengths which are in excellent agreement with the all-electron values. Furthermore, in contrast to other procedures, our revised effective potentials result in an excellent description of the inner repulsive walls of the dissociation curves.</jats:p>",
  "DOI": "10.1063/1.438197",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        27
      ]
    ],
    "date-time": "2003-02-27T21:39:21Z",
    "timestamp": 1046381961000
  },
  "page": "4445-4450",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 316,
  "title": "Improved <i>a</i>\n                  <i>b</i>\u2008<i>i</i>\n                  <i>n</i>\n                  <i>i</i>\n                  <i>t</i>\n                  <i>i</i>\n                  <i>o</i> effective core potentials for molecular calculations",
  "prefix": "10.1063",
  "volume": "71",
  "author": [
    {
      "given": "Phillip A.",
      "family": "Christiansen",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720"
        }
      ]
    },
    {
      "given": "Yoon S.",
      "family": "Lee",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720"
        }
      ]
    },
    {
      "given": "Kenneth S.",
      "family": "Pitzer",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020918262086400_r1",
      "doi-asserted-by": "crossref",
      "first-page": "287",
      "DOI": "10.1103/PhysRev.116.287",
      "volume": "116",
      "year": "1959",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020918262086400_r2",
      "doi-asserted-by": "crossref",
      "first-page": "2741",
      "DOI": "10.1063/1.1670479",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "283",
      "DOI": "10.1002/9780470143612.ch6",
      "volume": "16",
      "year": "1969",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r3",
      "doi-asserted-by": "crossref",
      "first-page": "667",
      "DOI": "10.1016/0009-2614(63)80049-4",
      "volume": "2",
      "year": "1968",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020918262086400_r4",
      "doi-asserted-by": "crossref",
      "first-page": "457",
      "DOI": "10.1016/0009-2614(74)80079-5",
      "volume": "28",
      "year": "1974",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020918262086400_r5",
      "doi-asserted-by": "crossref",
      "first-page": "63",
      "DOI": "10.1016/0009-2614(72)80459-7",
      "volume": "16",
      "year": "1972",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020918262086400_r6",
      "doi-asserted-by": "crossref",
      "first-page": "29",
      "DOI": "10.1007/BF00528307",
      "volume": "24",
      "year": "1972",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024020918262086400_r7",
      "doi-asserted-by": "crossref",
      "first-page": "2779",
      "DOI": "10.1063/1.1681443",
      "volume": "60",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r8",
      "doi-asserted-by": "crossref",
      "first-page": "4486",
      "DOI": "10.1063/1.435532",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1656",
      "DOI": "10.1021/ja00840a005",
      "volume": "97",
      "year": "1975",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020918262086400_r10",
      "doi-asserted-by": "crossref",
      "first-page": "4035",
      "DOI": "10.1063/1.431844",
      "volume": "63",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r11",
      "doi-asserted-by": "crossref",
      "first-page": "4672",
      "DOI": "10.1063/1.432051",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r12",
      "doi-asserted-by": "crossref",
      "first-page": "3826",
      "DOI": "10.1063/1.432900",
      "volume": "65",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r13",
      "doi-asserted-by": "crossref",
      "first-page": "3059",
      "DOI": "10.1063/1.436172",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r14",
      "doi-asserted-by": "crossref",
      "first-page": "976",
      "DOI": "10.1063/1.436650",
      "volume": "69",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r15",
      "doi-asserted-by": "crossref",
      "first-page": "1752",
      "DOI": "10.1063/1.435945",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r16"
    },
    {
      "key": "2024020918262086400_r16a",
      "doi-asserted-by": "crossref",
      "first-page": "3393",
      "DOI": "10.1063/1.430993",
      "volume": "62",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020918262086400_r17"
    },
    {
      "key": "2024020918262086400_r18"
    },
    {
      "key": "2024020918262086400_r19",
      "doi-asserted-by": "crossref",
      "first-page": "283",
      "DOI": "10.1007/BF00963468",
      "volume": "38",
      "year": "1975",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024020918262086400_r20",
      "doi-asserted-by": "crossref",
      "first-page": "5038",
      "DOI": "10.1103/PhysRevB.15.5038",
      "volume": "15",
      "year": "1977",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020918262086400_r21"
    },
    {
      "key": "2024020918262086400_r22"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/71/11/4445/18919561/4445_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/71/11/4445/18919561/4445_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T20:29:58Z",
    "timestamp": 1707510598000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/71/11/4445/784645/Improved-ab-initio-effective-core-potentials-for"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1979,
        12,
        1
      ]
    ]
  },
  "references-count": 24,
  "journal-issue": {
    "issue": "11",
    "published-print": {
      "date-parts": [
        [
          1979,
          12,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.438197",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1979,
        12,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1979,
        12,
        1
      ]
    ]
  }
}