화학공학소재연구정보센터
Chemical Physics Letters, Vol.503, No.4-6, 210-214, 2011
Direct ab initio dynamics study of the reaction of C-2(A(3)Pi(u)) radical with C2H6
The reaction of C-2 (A(3)Pi(u)) with C2H6 has been investigated at the BMC-CCSD//BB1K/6-311+G(2d, 2p) level. The classical barrier height for H-abstraction reaction is calculated to be 3.32 kcal/mol and the electron transfer behavior is also analyzed in detail. The rate constants are calculated by TST, CVT, and CVT/SCT over a wide temperature range 50-3000 K. The results indicate: (1) variational effect is small and nonclassical reflection effect is important to the H abstraction in high temperature region; and (2) variational effect is negligible and tunneling effect cooperating with the nonclassical reflection effect makes the rate constant temperature independence in low-temperature range. The CVT/SCT rate constants are in excellent agreement with experimental values. (C) 2011 Elsevier B.V. All rights reserved.