CASPT2 study on low‐lying states of HMgO and HOMg |
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| Authors: | WEN‐ZUO Li FANG‐FANG GENG YU‐WEI PEI JIAN‐BO CHENG QING‐ZHONG LI BAO‐AN GONG |
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| Institution: | The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, People's Republic of China |
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| Abstract: | The HMgO and magnesium monohydroxide (HOMg) have been reinvestigated using the complete active space self‐consistent field (CASSCF) and multiconfiguration second‐order perturbation theory (CASPT2) methods with the contracted atomic natural orbital (ANO) basis sets. The geometries of all stationary points along the potential energy surfaces (PESs) were optimized at the CASSCF/ANO levels. The ground and the first excited states of HMgO are predicted to be X2Π and A2Σ+ states, respectively. It was predicted that the ground state of HOMg is X2Σ+ state. The A2Π state of HOMg has unique imaginary frequency. A bent local minimum M1 was found for the first time along the 12A″ PES and the A2Π state of HOMg 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 HMgO bond angle. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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| Keywords: | HMgO HOMg CASPT2 potential energy curve |
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