Semirigid vibrating rotor target calculation for reaction H+HOD→H2+OD, HD+OH

The semirigid vibrating rotor target (SVRT) model is applied to study the branching reaction H+HOD -->H-2+OD, HD+OH on the Schatz-Elgersma potential energy surface. Using the SVRT model, the time-dependent wave packet calculation is carried out in four-mathematical dimensions with the two additional internal coordinates fixed at/near transition state geometries. The reaction probabilities for producing two product branches are calculated from two separate dynamics calculations. Comparison with results from the six-dimensional dynamics calculation shows that the SVRT reaction probabilities and cross sections for both branching products are accurate within a wide range of collision energy. This shows that the SVRT model is capable of giving quantitatively accurate dynamics information for polyatomic reactions. (C) 2001 American Institute of Physics.