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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy v.174, 2017년, pp.105 - 117   SCI SCIE
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Investigations of the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

Li, Song (School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, People's Republic of China ) ; Zheng, Rui (School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou, People's Republic of China ) ; Chen, Shan-Jun (School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, People's Republic of China ) ; Chen, Yan (School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, People's Republic of China ) ; Chen, Peng (School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, People's Republic of China ) ;
  • 초록  

    Abstract The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species. Highlights The ab initio intermolecular PESs of Rg-BrCl are constructed. Characteristics of the PESs are identified. Intermolecular vibrational states are assigned. Transition frequencies and spectroscopic constants are predicted. Graphical Abstract [DISPLAY OMISSION]


  • 주제어

    Rg-BrCl .   Potential energy surfaces .   Equilibrium parameters .   Vibrational states .   Transition frequencies .   Spectroscopic constants.  

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