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Determination of potential-energy surface of molecules in an applied field on the basis of virial relations

✍ Scribed by V. V. Rossikhin; E. O. Voronkov; Yu. A. Kruglyak

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
510 KB
Volume
17
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The quantum‐mechanical virial theorem (in diagonal and nondiagonal forms) for molecules in an external, weak, uniform electric field is used for obtaining the analytical expression of the potentialenergy surface in the Hartree–Fock–Roothaan one‐determinantal approximation. The polarizability tensor components of the H~2~O molecule are computed on this basis. The dependence of basing the atomic orbitals upon the intensity of the applied field lead to good coincidence of results with the data of near Hartree–Fock calculations.

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