DOI: 10.1098/rspa.1954.0246. The electrostatic calculation of molecular energies - I. Methods of calculating molecular energies

The electrostatic calculation of molecular energies - I. Methods of calculating molecular energies

10.1098/rspa.1954.0246

Crossref journal-article

The Royal Society

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences (175)

Abstract

The calculation of molecular energies from assumed approximate wave functions is discussed. It is shown that the conventional method, based on the Hamiltonian integral, is but one of several possible approximations, and that two other methods, the virial method and the electrostatic method, avoid the most serious difficulties encountered in a conventional calculation. The mathematical simplicity of the new methods makes them especially suitable for non-empirical calculations on complex systems. The electrostatic method is exemplified by detailed calculations on various electronic states of the hydrogen molecule and the hydrogen molecular ion.

Bibliography

The electrostatic calculation of molecular energies - I. Methods of calculating molecular energies. (1954). Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 226(1165), 170â178.

Authors 0

None

References 13 Referenced 81

10.1063/1.1748161
{'key': 'p_2', 'first-page': '457', 'volume': '84', 'author': 'Bom M.', 'year': '1927', 'journal-title': 'Ann. Phys. Lpz.'} / Ann. Phys. Lpz. by Bom M. (1927)
{'key': 'p_3', 'first-page': '187', 'article-title': 'J', 'volume': '4', 'author': 'Coolidge A. S.', 'year': '1936', 'journal-title': 'Chem. Phys.'} / Chem. Phys. / J by Coolidge A. S. (1936)
10.1017/S0305004100021873
10.1039/tf9454100141
10.1103/PhysRev.56.340
10.1007/BF01397394
Hellmann H. 1937 Einfiihrung in die Quantenchemie. Leipzig.
Herzberg G. 1950 Molecular spectra and molecular structure. 1. Spectra of diatomic molecules. New York: van Nostrand.
10.1063/1.1749395
10.1063/1.1749252
10.1063/1.1749844
10.1063/1.1749607

Dates

Type	When
Created	18 years, 8 months ago (Dec. 18, 2006, 5:53 p.m.)
Deposited	4 years, 6 months ago (Feb. 15, 2021, 7:13 p.m.)
Indexed	1 year, 3 months ago (May 28, 2024, 3:27 p.m.)
Issued	70 years, 9 months ago (Nov. 9, 1954)
Published	70 years, 9 months ago (Nov. 9, 1954)
Published Online	28 years, 7 months ago (Jan. 1, 1997)
Published Print	70 years, 9 months ago (Nov. 9, 1954)

Funders 0

None

BibTeX

@article{1954, volume={226}, ISSN={2053-9169}, url={http://dx.doi.org/10.1098/rspa.1954.0246}, DOI={10.1098/rspa.1954.0246}, number={1165}, journal={Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences}, publisher={The Royal Society}, year={1954}, month=nov, pages={170–178} }

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