Theoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods

Abstract

The nine-valence-electron HMgN- and HNMg- anions have been investigated for the first time theoretically using CASSCF (complete active space self-consistent field) and CASPT2 (multiconfiguration second-order perturbation theory) methods in conjunction with the contracted atomic natural orbital (ANO) basis sets. The structures of the low-lying electronic states of HMgN- and HNMg- were predicted. The possible unimolecular conversions between HMgN- and HNMg-were discussed. The calculated results indicated that the ground-state of HMgN-is linear, while the ground-state HNMg- is bent, which is in contradiction to Walsh’s rules predicting linear structures for the HXY systems containing 10 or less valence electrons.

Keywords

• HMgN-
• HNMg-
• CASSCF
• CASPT2