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Determination of potential‐energy surface of molecules in an applied field on the basis of virial relations
Author(s) -
Rossikhin V. V.,
Voronkov E. O.,
Kruglyak Yu. A.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560170216
Subject(s) - polarizability , virial theorem , basis (linear algebra) , linear combination of atomic orbitals , atomic orbital , hartree–fock method , virial coefficient , field (mathematics) , diagonal , tensor (intrinsic definition) , surface (topology) , molecule , quantum mechanics , physics , chemistry , atomic physics , molecular orbital , mathematics , geometry , galaxy , pure mathematics , electron
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.