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Article
Détermination de bases de Gaussiennes optimales pour les molécules
An atomic (6s 3p) basis has been determined for carbon, yielding, for the atom, the same energy as Whitman-Hornback's (6s 3p) basis, but leading to a much better energy for the methane molecule, and making contra...
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Article
Determination de bases de gaussiennes optimales pour les molécules
Bases of n=1, 2, 3, 4, 5 Gaussian functions, whose exponents minimize the SCF total energy, have been determined for the hydrogen molecule. It is shown that a convenient process is found by applying a scaling fac...
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Article
Calculs non empiriques sur une réaction SN2 typique
The electronic structure of the initial and transition states of the substitution reaction F−+CH3F →FCH3+F− have been calculated by the SCF molecular orbital method in the Gaussian approximation. It is found that...