Low-Lying Singlet and Triplet Electronic States of RhB
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- 作者：Antonio Carlos Borin ; Joã ; o Paulo Gobbo
- 刊名：Journal of Physical Chemistry A
- 出版年：2008
- 出版时间：May 8, 2008
- 年：2008
- 卷：112
- 期：18
- 页码：4394 - 4398
- 全文大小：82K
- 年卷期：v.112,no.18(May 8, 2008)
- ISSN：1520-5215
文摘
The low-lying X1
+, a3
, A1, b3+, B1
, c3, C1
, D1+, E1, d3, and e3 electronic states of RhBhave been investigated at the ab initio level, using the multistate multiconfigurational second-order perturbation(MS-CASPT2) theory, with extended atomic basis sets and inclusion of scalar relativistic effects. Among theeleven electronic states included in this work, only three (the X1+, D1+, and E1 states) have beeninvestigated experimentally. Potential energy curves, spectroscopic constants, dipole moments, binding energies,and chemical bonding aspects are presented for all electronic states.
+, a3, A1, b3+, B1, c3, C1, D1+, E1, d3, and e3 electronic states of RhBhave been investigated at the ab initio level, using the multistate multiconfigurational second-order perturbation(MS-CASPT2) theory, with extended atomic basis sets and inclusion of scalar relativistic effects. Among theeleven electronic states included in this work, only three (the X1+, D1+, and E1 states) have beeninvestigated experimentally. Potential energy curves, spectroscopic constants, dipole moments, binding energies,and chemical bonding aspects are presented for all electronic states.