G. Pacchioni, P.S. Bagus, et al.
Zeitschrift für Physik D Atoms, Molecules and Clusters
A theoretical study, at three levels of approximation [self-consistent field (SCF), multiconfiguration (MC)-SCF, and extensive configuration interaction CI of the valence electrons] is reported for the Cu2 system. In spite of the great improvement of the total energy for the system obtained with the MC-SCF and CI methods, the predicted bond length is too long. Some discussion on the possible causes of this disagreement with experimental equilibrium distance is given. © 1982 The American Physical Society.
G. Pacchioni, P.S. Bagus, et al.
Zeitschrift für Physik D Atoms, Molecules and Clusters
J.Q. Broughton, P.S. Bagus
Physical Review B
M. Fernández-García, J.C. Conesa, et al.
The Journal of Chemical Physics
J.Q. Broughton, P.S. Bagus
Journal of Electron Spectroscopy and Related Phenomena