Back to Search Start Over

Unconventional semiclassical method for calculating the energetic values of diatomic molecules

Authors :
Alexandru Popa
Source :
Molecular Physics. 109:575-588
Publication Year :
2011
Publisher :
Informa UK Limited, 2011.

Abstract

In previous papers we proved that the geometrical elements of the wave described by the Schrodinger equation, namely the wave surfaces and their normals, denoted by C curves, are solutions of the Hamilton–Jacobi equations, written for the same system, in the case of stationary systems. The C curves correspond to the same constants of motion as the eigenvalues of the Schrodinger equation. In two recent papers we presented a central field method for the calculation of the C curves, and of the corresponding energetic values. The method was verified for the atoms He, Li, Be, B, C, N and O. In this paper we extend this method, using the symmetry properties of the systems, in the case of the diatomic molecules, with exemplification for Li2, Be2, B2, C2, LiH, BeH, BH and CH. The accuracy of the method is, as in the case of the atoms, comparable to the accuracy of the Hartree–Fock method, for the same system. This could be a potential useful result, because our approach predicts also basic properties of the molec...

Details

ISSN :
13623028 and 00268976
Volume :
109
Database :
OpenAIRE
Journal :
Molecular Physics
Accession number :
edsair.doi...........850de9054ce175b6723c5dff413b853f
Full Text :
https://doi.org/10.1080/00268976.2010.539988