Investigation of electron correlation on the theoretical prediction of zero-field splittings of 2Π molecular states |
| |
| Authors: | Bernd A Hess Robert J Buenker Christel M Marian Sigrid D Peyerimhoff |
| |
| Institution: | Lehrstuhl für Theoretische Chemie, Universität-Gesamthochschule Wuppertal, Gausstrasse 20, D-5600 Wuppertal 1, West Germany;Lehrstuhl für Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-5300 Bonn 1, West Germany |
| |
| Abstract: | First-order 2Π zero-field splittings are computed for the H2S+, BO, NO, CH, CO+ and OH ground electronic states by employing ab initio multi-configuration wavefunctions and by including all one-and two-electron spin-orbit interactions in a gaussian AO basis explicitly in the theoretical treatment. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
