| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394918 | Computational and Theoretical Chemistry | 2011 | 12 Pages |
Abstract
⺠Effect on the PECs by the core-valence correlation and relativistic corrections is included. ⺠The results calculated by the MRCI+Q/AV5Z+CV+DK achieve much high accuracy. ⺠The calculations about the isotope effect are performed. ⺠Accurate vibrational levels and initial rotation constants are determined.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Deheng Shi, Wentao Li, Jinfeng Sun, Zunlue Zhu, Yufang Liu,