Theoretical study on HBC− and HCB− 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 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 X2? 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 2? state is the ground state of HBC? anion. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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Keywords: | HBC− HCB− CASPT2 ground state |
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