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Theoretical study on low‐lying states of HAlO + and HOAl + cations
Author(s) -
Li WenZuo,
Geng Fang,
Pei YuWei,
Cheng JianBo,
Li QingZhong,
Gong BaoAn
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22982
Subject(s) - complete active space , chemistry , atomic physics , excited state , ground state , halo , potential energy , potential energy surface , isomerization , bent molecular geometry , perturbation theory (quantum mechanics) , physics , computational chemistry , ab initio , basis set , quantum mechanics , density functional theory , biochemistry , organic chemistry , galaxy , catalysis
Abstract Some low‐lying states of HAlO + and HOAl + cations have been studied 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 were optimized at the CASSCF/ANO and CASPT2/ANO levels. The ground and the first excited states of HAlO + are predicted to be X 2 Π and A 2 Σ + states, respectively. It was predicted that the ground state of HOAl + is X 2 Σ + state. The A 2 Π state of HOAl + has unique imaginary frequency. A bent local minimum M1 was found along the 1 2 A ″ potential energy surface, and the A 2 Π state of HOAl + 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 HAlO bond angle. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011