Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (09): 1075-1080.
SUN Hai-Zhu, LIU Xin-Guo, LIU Hui-Rong
The dynamic stereochemistry of the O＋＋DH (v＝0, 1, 2, 3, j＝0)→OD＋＋H reactions were studied using the quasi-classical trajectory (QCT) method on RODRIGO surface. Results indicate that the reagent s vibrational excitation has a considerable influence on the distribution of the k-j , k-k correlation and the k-k -j correlation. In addition, reaction probability and reaction cross section were found to be sensitive to the vibrational quantum number.
quasi-classical trajectory method,
vibrational quantum number,
reaction cross section
SUN Hai-Zhu, LIU Xin-Guo, LIU Hui-Rong. Effect of Reagent Vibrational Excitation on the Reaction of O＋＋DH (v＝0, 1, 2, 3, j＝0)→OD＋＋H: A Quasi-classical Trajectory Study[J]. Acta Chimica Sinica, 2011, 69(09): 1075-1080.
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