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Applications of a quantum virial theorem to kronig and penney's model and to a diatomic molecule in static approximation
Author(s) -
Weislinger Edmond,
Olivier Gabriel
Publication year - 1976
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.560100204
Subject(s) - diatomic molecule , virial theorem , virial coefficient , quantum mechanics , physics , boundary value problem , quantum , classical mechanics , mathematical physics , molecule , galaxy
Kronig and Penney's model is used to test a new formulation of quantum virial theorem for periodic systems. It is shown that the corrective term to the usual formulation of the virial theorem corresponding to boundary conditions is of importance and gives correct energy values for the system. Application of the virial theorem to a diatomic molecule also shows an important boundary condition correction if the distance of the nuclei is slightly different from equilibrium position, in accordance with the above correction.