QUANTUM SCATTERING CALCULATIONS ON H2O+H-]H2+OH AND ISOTOPES - ROTATIONAL DISTRIBUTIONS AND CROSS-SECTIONS

Quantum scattering calculations on the reactions of H atoms with H2O, D2O, and HOD have been performed at energies up to-2.7 eV. The rotating bond approximation is used. For H+H2O, this method explicitly treats the OH product rotation and H-2 product vibration as well as the bending motion and a local stretch of the reactant H2O. Calculated rotational distributions of the OH and OD products are compared with several measured distributions and good agreement is found. Calculated absolute cross sections compare quite well with measured results. Also, computed differential cross sections for the OH+D2-->D+HOD reaction are found to be in excellent agreement with measured ones.