ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100204
