Open AccessTheoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods
Author(s) -
Chen Xiao,
Wenzuo Li,
Qingzhong Li,
Jianbo Cheng
Publication year - 2014
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc130412044x
Subject(s) - complete active space , valence (chemistry) , chemistry , ground state , bent molecular geometry , singlet state , atomic physics , electronic structure , valence electron , perturbation theory (quantum mechanics) , electron , ion , computational chemistry , physics , atomic orbital , quantum mechanics , excited state , organic chemistry
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