Theoretical studies of transition metal dimersThe CASSCF approach was used to perform the MCSCF calculations for a number of transition metal dimers, including the Sc2, Ti2, Cr2, Cu2, TiV, Y2, Nb2, and Mo2 molecules; in addition, CASSCF/CI calculations were carried out for Sc2, Ti2, Cu2, and Y2. The CASSCF procedure is shown to provide a consistent set of calculations for these molecules, from which trends and a simple qualitative picture of the electronic structure may be derived. In particular, the calculations confirmed the ground states of the Sc2 and the TiV, and led to predictions for other molecules in this series. In addition to specific predictions, the study provides a simple qualitative picture of the bonding in these dimers.
Document ID
19880033024
Acquisition Source
Legacy CDMS
Document Type
Conference Proceedings
Authors
Walch, Stephen P. (Eloret Institute Sunnyvale, CA, United States)
Bauschlicher, Charles W., Jr. (NASA Ames Research Center Moffett Field, CA, United States)