Mode-specific multi-channel dynamics of the F- + CHD2Cl reaction on a global ab initio potential energy surface.
نویسندگان
چکیده
We report a detailed quasiclassical trajectory study for the dynamics of the ground-state and CH/CD stretching-excited F- + CHD2Cl(vCH/CD = 0, 1) → Cl- + CHD2F, HF + CD2Cl-, and DF + CHDCl- SN2, proton-, and deuteron-abstraction reactions using a full-dimensional global ab initio analytical potential energy surface. The simulations show that (a) CHD2Cl(vCH/CD = 1), especially for vCH = 1, maintains its mode-specific excited character prior to interaction, (b) the SN2 reaction is vibrationally mode-specific,
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 145 13 شماره
صفحات -
تاریخ انتشار 2016