The nature of the bonding in the transition metal trimersThe electronic structure of the transition metal (TM) trimers was studied by comparing the bonding in the Ca3, Sc3, and Cu3 molecules. The complete active space SCF/externally contracted configuration interaction (CI) ratio for the low-lying states of Sc3 and Sc3(+) and the SCF/CI ratio for Ca3 and Cu3 trimers, all for near equilateral triangle geometries, were calculated. In addition, vertical excitation energies for Cu3 were computed, leading to a new assignment of the upper state in the resonant two-photon ionization spectrum. Based on these studies, bonding in other TM trimers was discussed.
Document ID
19870035957
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)