The semirigid vibrating rotor target model for atom-polyatom reaction: Application to H+H2O→H2+OH

Abstract

The semirigid vibrating rotor target (SVRT) model for the polyatomic reaction has been applied to the reaction of H+H2O→H2+OH using the time-dependent wave packet approach. Since the SVRT model for a general atom–polyatom reaction involves only four-mathematical dimensions (4D), the SVRT dynamics calculation for H+H2O requires much less computational effort than the exact full-dimensional treatment. Numerical calculation shows that by properly choosing the values for the excluded degrees of freedom, excellent results are obtained for the computed reaction probability, cross section, and rate constant. The present numerical calculation for H+H2O reaction from the initial ground state clearly demonstrates that the SVRT model for the polyatomic reaction provides an accurate and practical approach for computational study of chemical reactions involving polyatomic molecules.