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- Title
Theoretical study on HBC<sup>-</sup> and HCB<sup>-</sup> anions using multiconfiguration second-order perturbation theory.
- Authors
Li, Wen‐Zuo; Cheng, Jian‐Bo; Li, Qing‐Zhong; Gong, Bao‐An; Sun, Jia‐Zhong
- Abstract
The HBC- and HCB- anions have been studied using the complete active space self-consistent field, CASPT2, and DFT/B3LYP methods with the contracted atomic natural orbital (ANO) and cc-pVTZ basis sets. The geometries of all stationary points along the potential energy surfaces were optimized at the CASSCF/ANO and B3LYP/cc-pVTZ levels. The ground state of HBC- is predicted to be X2φ state, which is different from the previously published results. The CASPT2/ANO potential energy curves (PECs) of isomerization reactions were calculated as a function of HBC bond angle and the PECs also show the 2φ state is the ground state of HBC- anion. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
- Subjects
HEXACHLOROBENZENE; ANIONS; PERTURBATION theory; SELF-consistent field theory; POTENTIAL energy surfaces
- Publication
International Journal of Quantum Chemistry, 2009, Vol 109, Issue 5, p1074
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21912