Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. II. The Ammonia Molecule

This paper reports further work on wavefunctions using Gaussian functions. Restricted optimization of the parameters in calculations on the nitrogen atom, using eight functions, and the ammonia molecule, using 14 functions, results in a calculated binding energy of 0.4774 a.u., although total energi...

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Bibliographic Details
Published in:The Journal of chemical physics 1963-07, Vol.39 (1), p.11-17
Main Authors: Reeves, C. M., Harrison, M. C.
Format: Article
Language:eng ; jpn
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Summary:This paper reports further work on wavefunctions using Gaussian functions. Restricted optimization of the parameters in calculations on the nitrogen atom, using eight functions, and the ammonia molecule, using 14 functions, results in a calculated binding energy of 0.4774 a.u., although total energies are in error by about three times this. Suggestions are given for the simplification of calculations using large bases.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1733984