Theoretical Study on HBC- and HCB- Anions Using Multiconfiguration Second-Order Perturbation Theory

摘要

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 X-2 Pi 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)Pi state is the ground state of HBC- anion. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1074-1079, 2009