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Applications of a quantum virial theorem to kronig and penney's model and to a diatomic molecule in static approximation

✍ Scribed by Edmond Weislinger; Gabriel Olivier

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
329 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

πŸ“œ SIMILAR VOLUMES

The system of two hydrogen atoms in a 1s
The system of two hydrogen atoms in a 1s Gaussian model and its semi-empirical extension to other diatomic molecules
✍ Erminio Lombardi; Carla Almirante; Laurens Jansen πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 520 KB

The cncrgy of interaction be!ween two hydrogen atoms in the singlet state is calculared as a function of their separation R by a variational method with 1s Gaussian functions for the electrons on the two atoms. The total cncrgy of the systcm is minimized, at each R, with respect to the Gaussian para