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

被引：0
|
作者：
Xiao, Cui-Ping [1 ]
Li, Wen-Zuo [1 ]
Li, Qing-Zhong [1 ]
Cheng, Jian-Bo [1 ]
机构：
[1] Yantai Univ, Coll Chem & Chem Engn, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China
来源：
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY | 2014年 / 79卷 / 02期
关键词：
HMgN-; HNMg-; complete active space self-consistent field; multiconfiguration second-order perturbation theory; 2ND-ORDER PERTURBATION-THEORY; MOLECULAR WAVE-FUNCTIONS; LOW-LYING STATES; ANO BASIS-SETS; ROW ATOMS; CASPT2;
D O I：
10.2298/JSC130412044X
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The nine-valence-electron HMgN- and HNMg- have been investigated for the first time theoretically using complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) 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 the Walsh rules, which predict linear structures for HXY systems containing 10 or fewer valence electrons.
引用
收藏
页码：167 / 173
页数：7
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