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

页码：167 / 173

页数：7

共 36 条

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