Quasi-classical trajectory study of the hydrogen abstraction F + CHD3 reaction: A state-to-state dynamics analysis

To analyze the F + CHD3 → HF(ν′,j′) + CD3(ν) 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(ν) co-product appeared vibrationally and rotationally cold, most of the available energy appeared as HF(ν′) vibrational energy. The CD3 was found with vibrational excitation in the umbrella (ν2) and in-plane bending (ν4) modes. This result reproduces experiment partially. The state specific HF(ν′ = 1 and 2) scattering distributions correlated with the CD3(ν2 = 2 and ν4 = 1) showed forward scattering.