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Calculations of electric dipole polarizabilities of polyatomic molecules

✍ Scribed by Paolo Lazzeretti; Beniamino Cadioli; Ugo Pincelli

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
530 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Coupled and uncoupled Hartree–Fock theories are used to compute the electric dipole polarizability of water, ammonia, and methane with three different GTO basis sets. Bounds for the geometric approximation to uncoupled polarizabilities are also computed to examine the accuracy of calculated values. The results are compared with those obtained by a variational‐perturbation method proposed by Rebane. The numerical tests provide some information on the correlation terms affecting total computed polarizabilities. The computed values are shown to be in fair or good agreement with experimental data for the largest basis sets. The reliability of Rebane's method with respect to coupled HF procedure is also discussed.

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