| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394861 | Computational and Theoretical Chemistry | 2012 | 12 Pages |
Abstract
⺠Effects on the spectroscopic parameters by the SO coupling are discussed. ⺠Core-valence correlation and relativistic corrections are included in the calculations. ⺠Effect on the spectroscopic parameters by the nonadiabatic correction is very small. ⺠Results calculated by the MRCI + Q/AV6Z + CV + DK achieve much high accuracy. ⺠Spectroscopic parameters of splitting electronic states are determined.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Deheng Shi, Wentao Li, Wei Xing, Jinfeng Sun, Zunlue Zhu, Yufang Liu,