DOI: 10.1063/1.1741879. Molecular Calculations. I. LCAO MO Self-Consistent Field Treatment of the Ground State of H2O

Molecular Calculations. I. LCAO MO Self-Consistent Field Treatment of the Ground State of H2O

10.1063/1.1741879

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A theoretical study of the ground state of the water molecule utilizing the self-consistent field molecular orbital method in the linear-combination-of-atomic-orbitals approximation is reported. All 10 electrons have been explicitly included, and all integrals have been retained in the calculations. Results are listed for six different values of the bond angle from 90 to 180 degrees, but only for the experimentally observed OH distance. The effect of inner-shell outer-shell mixing is investigated and shown to have a significant effect upon the results. The electronic configuration is discussed both from the viewpoint of molecular and equivalent orbitals. The computed dipole moment is 1.51 D. The SCF ionization potentials agree well with the experimental values, their order of assignment being quite definitely established. The calculated total electronic energy is in error by about 0.75%. This energy changes by only 0.13% for a change in bond angle from 90° to 180°, however, and consequently, the treatment leads to an incorrect value for the equilibrium bond angle. The effect of configuration interaction is considered, and some investigation is made concerning the first excited electronic state.

Bibliography

Ellison, F. O., & Shull, H. (1955). Molecular Calculations. I. LCAO MO Self-Consistent Field Treatment of the Ground State of H2O. The Journal of Chemical Physics, 23(12), 2348â2357.

Authors 2

Frank O. Ellison (first)
Harrison Shull (additional)

References 51 Referenced 160

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Dates

Type	When
Created	20 years, 4 months ago (April 22, 2005, 1:26 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 12:40 p.m.)
Indexed	2 months ago (July 2, 2025, 12:53 p.m.)
Issued	69 years, 9 months ago (Dec. 1, 1955)
Published	69 years, 9 months ago (Dec. 1, 1955)
Published Print	69 years, 9 months ago (Dec. 1, 1955)

Funders 0

None

BibTeX

@article{Ellison_1955, title={Molecular Calculations. I. LCAO MO Self-Consistent Field Treatment of the Ground State of H2O}, volume={23}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1741879}, DOI={10.1063/1.1741879}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ellison, Frank O. and Shull, Harrison}, year={1955}, month=dec, pages={2348–2357} }

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      "URL": "https://pubs.aip.org/jcp/article/23/12/2348/205293/Molecular-Calculations-I-LCAO-MO-Self-Consistent"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1955,
        12,
        1
      ]
    ]
  },
  "references-count": 51,
  "journal-issue": {
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    "published-print": {
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        [
          1955,
          12,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1741879",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
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        1955,
        12
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    ]
  },
  "published": {
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      [
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}