Ab Initio Study of the Reaction of Alkaline Earth Atom on Ground State Ba(1S) with ClO2

Abstract

Abstract: The reaction of alkaline earth atom Ba (¹S) on ground state with ClO₂ has beenstudied using ab i,lItio MOmethod. Two different channels on doublet potential energy sur-face have been discussed and compared. The results show that channel (1), through whichchlorizate was generated, is favorable in energy. The dominant products are BaCl and O₂,which are in agreement with the experimental results. Moreover, the formation of productswith a low excited state has also been discussed.

Key words: Ab initio, Potential energy surface, Effective core potential, Basis set, Harpoon mechanism

CLC Number:

O641.12

TrendMD:

HUANG Jian-Hua, YE Song, DAI Shu-Shan. Ab Initio Study of the Reaction of Alkaline Earth Atom on Ground State Ba(¹S) with ClO₂[J]. Chem. J. Chinese Universities, 1997, 18(9): 1506.

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Ab Initio Study of the Reaction of Alkaline Earth Atom on Ground State Ba(¹S) with ClO₂

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