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 X2Π and A2Σ+ states, respectively. It was predicted that the ground state of HOAl+ is X2Σ+ state. The A2Π state of HOAl+ has unique imaginary frequency. A bent local minimum M1 was found along the 12A″ potential energy surface, and the A2Π 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
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