Full spin-orbit configuration interaction calculations on electronic states of LiBe |
| |
| Authors: | K. Pak W. C. Ermler C. W. Kern V. E. Bondybey |
| |
| Affiliation: | (1) Department of Chemistry, The Ohio State University, 43210 Columbus, Ohio;(2) Present address: Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, New Jersey;(3) Institut für Physikalische und Theoretische Chemie, T.U. München, 8046 Garching, Germany |
| |
| Abstract: | Ab initio calculations are reported for the simplest heteronuclear metal cluster, LiBe. Full spin-orbit configuration interaction calculations in the context of relativistic effective core potentials lead to accurate potential energy curves for low-lying states. Results are compared with recent experimental observations and with all electron multi-reference configuration interaction calculations. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
