Network


Latest external collaboration on country level. Dive into details by clicking on the dots.

Hotspot


Dive into the research topics where Guoqun Liu is active.

Publication


Featured researches published by Guoqun Liu.


Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2011

Molecular structure and infrared spectra of (HXeCN)n (n = 2, 3 or 4)

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

A theoretical interpretation and screening of porphyrin sensitizer candidates with anticipated good photo-to-electric conversion performances for dye-sensitized solar cells

Ruimin Ma; Ping Guo; Linlin Yang; Lianshun Guo; Qinghua Zeng; Guoqun Liu; Xianxi Zhang


Computational and Theoretical Chemistry | 2012

Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study

Guoqun Liu; Yanli Zhang; Zhixin Wang; Yanzhi Wang; Xianxi Zhang; Wangxi Zhang


Journal of Molecular Structure-theochem | 2007

Theoretical simulation of the nine infrared vibrational frequencies of HNO3 in the gas phase and in an argon matrix

Guoqun Liu; Xianxi Zhang


Journal of Molecular Structure-theochem | 2006

Solvent effect on the type (red-shifted or blue-shifted) of hydrogen bond

Guoqun Liu; Hongfang Wang; Wenzhuo Li


Journal of Molecular Structure-theochem | 2007

Theoretical simulation of the six fundamental frequencies of trans-HONO in the gas phase and in rare gas matrices

Guoqun Liu; Tao He


Journal of Molecular Structure-theochem | 2007

The argon matrix-induced frequency shift of νs(F−H) of the F−H···A complexes: Comparison between computation and experiment

Guoqun Liu; Xianxi Zhang


Journal of Molecular Structure-theochem | 2008

Argon matrix effect on the geometry and infrared spectrum of the agostic complexes H2CNbH2 and H2CTaH2: A theoretical study

Guoqun Liu; Yaomin Zhao; Wangxi Zhang; Xianxi Zhang


Computational and Theoretical Chemistry | 2011

Theoretical study on the RXeXeR′ species

Guoqun Liu; Hui Li; Xianxi Zhang; Wangxi Zhang


Journal of Molecular Structure-theochem | 2007

Computational notes on argon and krypton matrix effect on the geometry and infrared spectrum of F−H···NH3 complex

Guoqun Liu; Yaomin Zhao

Collaboration


Dive into the Guoqun Liu's collaboration.

Top Co-Authors

Avatar

Wangxi Zhang

Zhongyuan University of Technology

View shared research outputs
Top Co-Authors

Avatar
Top Co-Authors

Avatar
Top Co-Authors

Avatar

Huaqiang Zhou

Zhongyuan University of Technology

View shared research outputs
Top Co-Authors

Avatar

Hui Li

Zhongyuan University of Technology

View shared research outputs
Top Co-Authors

Avatar

Lin Wang

Zhongyuan University of Technology

View shared research outputs
Top Co-Authors

Avatar
Top Co-Authors

Avatar

Xueli Zhang

Zhongyuan University of Technology

View shared research outputs
Top Co-Authors

Avatar

Yaomin Zhao

Zhongyuan University of Technology

View shared research outputs
Top Co-Authors

Avatar

Zhixin Wang

Zhongyuan University of Technology

View shared research outputs
Researchain Logo
Decentralizing Knowledge