Unconventional semiclassical method for calculating the energetic values of diatomic molecules

Alexandru Popa (1)

1 Laser Department

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 Li_2, Be_2, B_2, C_2, 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 molecules in discussion.

Mots clés: Physical Sciences

Domaines: Matière Condensée [cond-mat]

Alexandru Popa. Unconventional semiclassical method for calculating the energetic values of diatomic molecules. Molecular Physics, 2011, 109 (04), pp.575-588. ⟨10.1080/00268976.2010.539988⟩. ⟨hal-00670737⟩