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Energy of interaction of two hydrogen atoms using contracted Gaussian type valence‐bond wavefunctions
Author(s) -
Olson Mark L.,
Konowalow Daniel D.
Publication year - 1975
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090617
Subject(s) - wave function , modern valence bond theory , gaussian , valence bond theory , valence (chemistry) , atomic orbital , chemistry , generalized valence bond , scaling , atomic physics , potential energy , ground state , linear scale , computational chemistry , physics , quantum mechanics , mathematics , geometry , electron , organic chemistry , geodesy , geography
Valence‐bond type wavefunctions based on contracted Gaussian atomic orbitals afford an adequate description of the potential of the ground 1 Σ g +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 non‐linear variables in the wavefunctions is explored.