P.S. Bagus, Inder P. Batra, et al.
Journal of Electron Spectroscopy and Related Phenomena
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.
P.S. Bagus, Inder P. Batra, et al.
Journal of Electron Spectroscopy and Related Phenomena
K. Hermann, P.S. Bagus
Physica Scripta
P.S. Bagus, C. Moser, et al.
The Journal of Chemical Physics
P.S. Bagus, C.J. Neun, et al.
Surface Science