Theoretical prediction on HBeN− and HNBe− anions using multiconfiguration second‐order perturbation theory |
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| Authors: | Wen‐Zuo Li Jian‐Bo Cheng Qing‐ Zhong Li Bao‐An Gong Jia‐Zhong Sun |
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| Institution: | 1. The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, People's Republic of China;2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China |
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| 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 |
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| Keywords: | HBeN− HNBe− CASPT2 ground state potential energy curve |
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