화학공학소재연구정보센터
Chemical Physics Letters, Vol.454, No.4-6, 158-162, 2008
Quasi-classical trajectory study of the hydrogen abstraction F+CHD3 reaction: A state-to-state dynamics analysis
To analyze the F + CHD3 -> HF( nu', j') + CD3(nu) reaction, an exhaustive state-to-state dynamics study was performed using quasi-classical trajectory calculations at 2.8 kcal mol(-1) on an analytical surface. While the CD3(nu) co-product appeared vibrationally and rotationally cold, most of the available energy appeared as HF(nu') vibrational energy. The CD3 was found with vibrational excitation in the umbrella (nu(2)) and in-plane bending (nu(4)) modes. This result reproduces experiment partially. The state specific HF(nu' = 1 and 2) scattering distributions correlated with the CD3(nu(2) = 2 and nu(4) = 1) showed forward scattering. (c) 2008 Elsevier B. V. All rights reserved.