Theoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods
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Published:2014
Issue:2
Volume:79
Page:167-173
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ISSN:0352-5139
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Container-title:Journal of the Serbian Chemical Society
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language:en
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Short-container-title:JSCS
Author:
Xiao Cui-Ping1,
Li Wen-Zuo1,
Li Qing-Zhong1,
Cheng Jian-Bo1
Affiliation:
1. The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Yantai University, Yantai, P.R. China
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.
Publisher
National Library of Serbia
Subject
General Chemistry