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Article
The application of miscibility parameter to the measurement of polymer-plasticizer compatibility
Poly(vinyl butyral) (PVB)was found to precipitate from a clear plasticizer solution as it was cooled and this unique temperature (TP) (UCST) was noted. Poly(vinyl chloride) (PVC) did not precipitate and in this c...
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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 molecules
Bases composed of one fixed linear combination ofn = 2 and 3 Gaussian functions have been investigated for the hydrogen molecule. It is shown that the scaling factor applied to Huzinaga's free atom exponents,whic...
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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...