DOI: 10.1063/1.1696516. Gaussian Wavefunctions for the 10-Electron Systems. III. OH−, H2O, H3O+

Gaussian Wavefunctions for the 10-Electron Systems. III. OH−, H2O, H3O+

10.1063/1.1696516

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A series of SCF calculations in a Gaussian basis are reported for the 10-electron systems OH−, H2O, H3O+. For the most extensive basis, the total energy and dipole moment of H2O were computed to be −76.0421 and 0.782 a.u., respectively. The molecular geometry was explored for a variety of bases. In addition, the effect of polarization functions on the oxygen and the hydrogens was studied.

Bibliography

Moskowitz, J. W., & Harrison, M. C. (1965). Gaussian Wavefunctions for the 10-Electron Systems. III. OHâ, H2O, H3O+. The Journal of Chemical Physics, 43(10), 3550â3555.

Authors 2

J. W. Moskowitz (first)
M. C. Harrison (additional)

References 27 Referenced 87

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{'key': '2024020715551950100_r3', 'first-page': '367', 'volume': 'A255', 'year': '1960', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1960)
{'key': '2024020715551950100_r4', 'first-page': '147', 'volume': '19', 'year': '1961', 'journal-title': 'Arkiv Fysik'} / Arkiv Fysik (1961)
10.1063/1.1725123 / J. Chem. Phys. (1964)
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{'key': '2024020715551950100_r7'}
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Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 3:01 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:17 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 5:08 p.m.)
Issued	59 years, 9 months ago (Nov. 15, 1965)
Published	59 years, 9 months ago (Nov. 15, 1965)
Published Print	59 years, 9 months ago (Nov. 15, 1965)

Funders 0

None

BibTeX

@article{Moskowitz_1965, title={Gaussian Wavefunctions for the 10-Electron Systems. III. OH−, H2O, H3O+}, volume={43}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1696516}, DOI={10.1063/1.1696516}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Moskowitz, J. W. and Harrison, M. C.}, year={1965}, month=nov, pages={3550–3555} }

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