Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (02): 166-172.doi: 10.3866/PKU.WHXB20050211

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Reaction Mechanisms and Topological Studies of Electron Density on the Reaction of ClO and ClO Radical

ZHOU Jun-Hong;ZENG Yan-Li;MENG Ling-Peng;ZHENG Shi-Jun   

  1. Institute of Computational Quantum Chemistry, College of Chemistry, Hebei Normal University, Shijiazhuang 050091
  • Received:2004-06-30 Revised:2004-09-14 Published:2005-02-15
  • Contact: ZHENG Shi-Jun E-mail:sjzheng@mail.hebtu.edu.cn

Abstract: On the basis of density functional theory, the reaction paths for ClO and ClO have been studied. The reactants, intermediates, transition states, and products have been optimized at the B3LYP/6-311++(3df) level. IRC (intrinsic reaction coordinate) calculations have also been processed. The energies with zero point energy correction have been calculated, the characters of the major critical points have been discussed by topological analysis of the electronic density, and the chemical bonds have been discussed. The energy transition states (ETS) and structure transition states (STS) have been found.

Key words: Density functional theory, ClO radical, Reaction mechanism, Energy transition state, Structure transition state