Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions

P. AMORE; F. M. FERNÁNDEZ

JOURNAL OF MATHEMATICAL CHEMISTRY

SPRINGER

Lugar: Berlin; Año: 2013 vol. 51 p. 1023 - 1035

0259-9791

We analyse a nonadiabatic self-consistent field method by means of anexactly-solvable model. The method is based on nuclear and electronic orbitals thatare functions of the cartesian coordinates in the laboratory-fixed frame. The kineticenergy of the center of mass is subtracted from the molecular Hamiltonian operator inthe variational process. The results for the simple model are remarkably accurate andshow that the integration over the redundant cartesian coordinates leads to couplingsamong the internal ones.