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• W2063356279 abstract "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 potential- energy surface in the Hartree-Fock-Roothaan one-determinantal approximation. The polarizability tensor components of the H20 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. 1. Introduction The aim of this paper is to show the possibility of obtaining an analytical expression for the total energy of multiatomic molecules (in an adiabatic approx- imation) as a function of geometric parameters and the intensity of an applied weak uniform electric field. To solve the problem quantum-mechanical virial theorems, both diagonal [ 1, 21 and nondiagonal [3] forms, were used. The main advantage of such an approach, which consists of the possibility" @default.
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• W2063356279 date "1980-02-01" @default.
• W2063356279 modified "2023-09-25" @default.
• W2063356279 title "Determination of potential-energy surface of molecules in an applied field on the basis of virial relations" @default.
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• W2063356279 doi "https://doi.org/10.1002/qua.560170216" @default.
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