Quantum chemical study on the structure and the analytic potential energy function of PS2 (X2A1)

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• 作者：Jun Zhao (1)
  Hui Zeng (1)
  
  1. School of Physical Science and Technology ; Yangtze University ; Jingzhou ; Hubei ; 434023 ; China
  
• 关键词：PS2 ; Murrell ; Sorbie function ; many ; body expansion theory ; potential energy curve
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2015
• 出版时间：April 2015
• 年：2015
• 卷：89
• 期：4
• 页码：668-673
• 全文大小：258 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1531-863X

文摘

The equilibrium geometry of the ground electronic state of PS2 are calculated using B3LYP, B3P86, CCSD(T), and QCISD(T) methods with 6-311G** and cc-pVTZ basis sets. Compared with the experimental values and other available theoretical results, B3P86/cc-pVTZ method can give best energy calculations for PS2 molecule. Based on the principle of atomic and molecular reaction statics, the possible electronic states and their reasonable dissociation limits of PS2 molecule are determined. Then the contour potential lines of PS2 molecule is first derived in many-body expansion method form. The potential curves correctly reproduce the configurations and the dissociation energy for the PS2 molecule.