SVRT calculation for bond-selective reaction H+HOD- H_2+OD, HD+OH

摘要

The semirigid vibrating rotor target (SVRT) model is applied to study bond-selective branching reaction H+HOD->H_2+OD, HD+OH on the Schatz-Elgersma potential energy surface when one of the stretching modes of HOD is excited. Using the SVRT model, the time-dependent wavepacket calculation is carried out in four-mathematical dimensions with the remaining two internal coordinates fixed. The reaction probabilities for producing two product branches are calculated from two separate dynamics calculations. The results show that for reaction H+HOD(100)->HD+OH when O-D stretching mode is excited, the SVRT calculation gives excellent results. The SVRT result is slightly worse for reaction H+HOD(001)->H_2+OD when the O-H stretching mode is excited. The current study demonstrates that the SVRT model is also applicable for giving accurate results for polyatomic reactions when the chemical bond that is broken is vibrationally excited.