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Quantum scattering and quasi-classical trajectory calculations for the H-2+OH reversible arrow H2O+H reaction on a new potential surface

Pogrebnya, SK; Palma, J; Clary, DC; Echave, J; (2000) Quantum scattering and quasi-classical trajectory calculations for the H-2+OH reversible arrow H2O+H reaction on a new potential surface. Physical Chemistry Chemical Physics , 2 (4) 693 - 700.

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Abstract

Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H2H2O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi- classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H-2 reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D-2 --> HOD + D reaction and the photodetachment spectrum for H3O- also agree well with experiment. These results suggest that the new potential surface is reliable for this reason

Type:Article
Title:Quantum scattering and quasi-classical trajectory calculations for the H-2+OH reversible arrow H2O+H reaction on a new potential surface
Additional information:Journal Article 281JD Pogrebnya SK Univ Coll London, Dept Chem, 20 Gordon St, London WC1H 0AJ, England PHYS CHEM CHEM PHYS
Keywords:4-ATOM REACTIONS, APPROXIMATION, BOND, CONSTANTS, COUPLED EQUATIONS, CROSS-SECTIONS, CROSSED-BEAM, DIFFERENTIAL-CROSS-SECTIONS, DYNAMICS, energy, FULL-DIMENSIONAL QUANTUM, H+HOD REACTION, H2, OH+H-2- >H2O+H REACTION, PHOTODETACHMENT, PHOTODETACHMENT SPECTRUM, PHYS, PROBABILITY, QUANTUM SCATTERING CALCULATIONS, RATE-CONSTANT, REACTION H-2+OH->H2O+H, REACTION PROBABILITIES, reversible, scattering, SCATTERING CALCULATIONS, SPECTRA, SPECTRUM, SURFACE, TRAJECTORY CALCULATIONS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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