share
Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (4): 323-327. Previous Articles Next Articles
Original Articles
李宗和;王艳;张绍文;冯文林;刘若庄
发布日期:
LI ZONGHE;WANG YAN;ZHANG SHAOWEN;FENG WENLIN;LIU RUOZHUANG
Published:
Share
The hydrogen-transfer reaction of HC≡CF→C=H(F) was taken as an example to calculate the microcanonical unimolecular rate constants with consideration of the tunneling correction and the curvature correction and the selection of the rotation states. The results indicate that the tunneling and the curvature increase much obviously the reaction rate constants in the lower energy regions than in the heigher regions. The rate constants in A' and A" symmetry, k~A'(E) and k~A"(E) respectively, have also been studied. The calculations show that k~A'(E) is larger than k~A"(E), and that the two constants tend to consistent with the increase in enrgy.
Key words: REACTION RATE CONSTANT, TUNNELING EFFECT, CURVATURE, MICROCANOMICAL ENSEMBLE
CLC Number:
O643
O621
LI ZONGHE;WANG YAN;ZHANG SHAOWEN;FENG WENLIN;LIU RUOZHUANG. Calculation of the microcanonical rate constants for the hydrogen-transfer reaction of fluoro substituted acetylene[J]. Acta Chimica Sinica, 1995, 53(4): 323-327.
Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks