Artículos de revistas
Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
Fecha
2012-12-29Registro en:
Amore, Paolo; Fernández, Francisco Marcelo; Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions; Springer; Journal Of Mathematical Chemistry; 51; 3; 29-12-2012; 1023-1035
0259-9791
Autor
Amore, Paolo
Fernández, Francisco Marcelo
Resumen
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones.