The semirigid vibrating rotor target model for atom-polyatom reaction: Application to H+H2O -> H-2+OH

The semirigid vibrating rotor target (SVRT) model for the polyatomic reacti on has been applied to the reaction of H+H2O --> H-2+OH using the time-depe ndent wave packet approach. Since the SVRT model for a general atom-polyato m reaction involves only four-mathematical dimensions (4D), the SVRT dynami cs calculation for H+H2O requires much less computational effort than the e xact full-dimensional treatment. Numerical calculation shows that by proper ly choosing the values for the excluded degrees of freedom, excellent resul ts are obtained for the computed reaction probability, cross section, and r ate constant. The present numerical calculation for H+H2O reaction from the initial ground state clearly demonstrates that the SVRT model for the poly atomic reaction provides an accurate and practical approach for computation al study of chemical reactions involving polyatomic molecules. (C) 2000 Ame rican Institute of Physics. [S0021-9606(00)02102-4].