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- Title
Theoretical prediction on HBeN<sup>-</sup> and HNBe<sup>-</sup> anions using multiconfiguration second-order perturbation theory.
- Authors
Li, Wen‐Zuo; Cheng, Jian‐Bo; Zhong Li, Qing‐; Gong, Bao‐An; Sun, Jia‐Zhong
- Abstract
The HBeN- and HNBe- anions have been investigated for the first time using the CASSCF, 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 and the first excited states of HBeN- are predicted to be X2Π and A2Σ+ states, respectively. It was predicted that the ground state of HNBe- is X2Σ+ state. The A2Π state of HNBe- has unique imaginary frequency. A bend local minimum M1 was found along the 12A″ potential energy surface and the A2Π state of HNBe- should be the transition state of the isomerization reactions for M1 ↔ M1. The CASPT2/ANO potential energy curves of isomerization reactions were calculated as a function of HBeN bond angle. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
- Subjects
MOLECULAR orbitals; ATOMIC orbitals; QUANTUM chemistry; POTENTIAL energy surfaces; ANIONS
- Publication
International Journal of Quantum Chemistry, 2010, Vol 110, Issue 10, p1857
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.22340