CASPT2 study on low-lying states of HBS+ and HSB+ cations |
| |
| Authors: | Wen-Zuo Li Yu-Wei Pei Hong-Jie Zhu Jian-Bo Cheng Qing-Zhong Li |
| |
| Affiliation: | 1. The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Yantai University , Yantai 264005 , P.R. China liwenzuo2004@126.com;3. The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Yantai University , Yantai 264005 , P.R. China |
| |
| Abstract: | Some low-lying states of the nine-valence-electron systems HBS+ and HSB+ cations have been studied by large-scale theoretical calculations using three methods CASSCF, CASPT2, and DFT B3LYP with the contracted atomic natural orbital and cc-pVTZ basis sets. The geometries of all stationary points along the potential energy surfaces were optimized and the energies were calculated. The potential energy curves of isomerization reactions between HBS+ and HSB+ were calculated as a function of HBS bond angle. The calculated results indicated that the ground-state HBS+ is linear, while the ground-state HSB+ is bent, which is in contradiction to Walsh's rules predicting linear structures for the HXY systems containing 10 or less valency electrons. |
| |
| Keywords: | HBS+ HSB+ CASSCF CASPT2 |
|
|
