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Energy of interaction of two hydrogen atoms using contracted Gaussian type valence-bond wavefunctions

โœ Scribed by Mark L. Olson; Daniel D. Konowalow

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
834 KB
Volume
9
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Abstract

Valenceโ€bond type wavefunctions based on contracted Gaussian atomic orbitals afford an adequate description of the potential of the ground ^1^ฮฃ state of H~2~ for a wide range of internuclear separations. Semiempirical techniques for scaling the potential curve are evaluated. An efficient method for optimizing nonโ€linear variables in the wavefunctions is explored.

๐Ÿ“œ SIMILAR VOLUMES

Energy of interaction between two hydrog
Energy of interaction between two hydrogen atoms by the contracted gaussian type functions
โœ M. Urban; T. Lavickรฝ ๐Ÿ“‚ Article ๐Ÿ“… 1972 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 404 KB

It was found, that contracted gaussian functions with scaled esponents lead to good binding energy curves of the hydrqen molecuIc and thnt the scaling parameters of the esponer?ts of gaussixn fultrtions are very similar to the scaling puameters of the Slnter orbitals, mainly for s-type functions. A