Guoqun Liu
Zhongyuan University of Technology
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Publication
Featured researches published by Guoqun Liu.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2011
Guoqun Liu; Huaqiang Zhou; Lin Wang; Xianxi Zhang; Wangxi Zhang
The structure, energetics, and vibrational spectra of the (HXeCN)2 dimer were investigated at the CCSD(T), MP2 and B3LYP levels. Such properties of the (HXeCN)3 trimer and (HXeCN)4 tetramer were investigated at the B3LYP level. The dimer, trimer, and tetramer were predicted to have a C2h, C2v, and D2d structure, respectively. In all of these oligomers, the N⋯Xe intermonomeric interaction is the most important one for holding the monomers together. Included with the ZPVE and BSSE, the stabilization energy of the dimer is 12.36 kcal/mol at the CCSD(T) level, while those of the dimer, trimer, and tetramer are 10.42, 18.23, and 31.34 kcal/mol, respectively, at the B3LYP level. At the B3LYP level, with respect to those of the isolated monomer, the C-Xe and Xe-H asymmetric stretching frequencies are shifted by -11.2 and +128.0 cm(-1) for the dimer, -51.6, +220.7 and -11.5, +96.6 cm(-1) for the trimer, and -14.1 and +201.8 cm(-1) for the tetramer.
Journal of Molecular Structure-theochem | 2010
Ruimin Ma; Ping Guo; Linlin Yang; Lianshun Guo; Qinghua Zeng; Guoqun Liu; Xianxi Zhang
Computational and Theoretical Chemistry | 2012
Guoqun Liu; Yanli Zhang; Zhixin Wang; Yanzhi Wang; Xianxi Zhang; Wangxi Zhang
Journal of Molecular Structure-theochem | 2007
Guoqun Liu; Xianxi Zhang
Journal of Molecular Structure-theochem | 2006
Guoqun Liu; Hongfang Wang; Wenzhuo Li
Journal of Molecular Structure-theochem | 2007
Guoqun Liu; Tao He
Journal of Molecular Structure-theochem | 2007
Guoqun Liu; Xianxi Zhang
Journal of Molecular Structure-theochem | 2008
Guoqun Liu; Yaomin Zhao; Wangxi Zhang; Xianxi Zhang
Computational and Theoretical Chemistry | 2011
Guoqun Liu; Hui Li; Xianxi Zhang; Wangxi Zhang
Journal of Molecular Structure-theochem | 2007
Guoqun Liu; Yaomin Zhao