%A LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong
%T Structures and Isomerization Reactions of the Germylenoid H_{2}GeClMgCl in Solution
%0 Journal Article
%D 2009
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20090122
%P 121-125
%V 25
%N 01
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_21245.shtml}
%8 2008-12-31
%X The germylenoid H2GeClMgCl was studied by using density functional theory (DFT) and quadratic configuration interaction with single and double excitations (QCISD) method for the gas phase and in five solvents. Geometry optimization calculations indicated that H2GeClMgCl had three equilibrium configurations and the p-complex structure was the lowest in energy and was the most stable structure. The solvent effect on the geometries, energies, and isomerization reactions were discussed. The infrared spectrum was simulated for the most stable structure.