A trajectory study of the OH+H2 reaction

Abstract The OH+H 2 reaction has been investigated theoretically using the recently proposed potential energy surface of Ochoa and Clary (J. Chem. Phys. 102 (1998) 9631) and the most widely used one of Schatz and Elgersma (Chem. Phys. Lett. 73 (1980) 21). The accuracy of the two surfaces in reproducing measured reactive properties of the title reaction and of its OH+D 2 isotopic variant is evaluated by comparing highly converged quasiclassical results with experimental data and available quantum information.

[1]  George C. Schatz,et al.  A quasiclassical trajectory study of reagent vibrational excitation effects in the OH+H2→H2O+H reaction , 1981 .

[2]  Nadia Balucani,et al.  The dynamics of the reaction OH + D2 → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces , 1996 .

[3]  Antonio Laganà,et al.  Supercomputer algorithms for reactivity, dynamics and kinetics of small molecules , 1989 .

[4]  N. Brown,et al.  A molecular dynamics study of the reaction H2+OH→H2O+H , 1985 .

[5]  T. Millar,et al.  Rate Coefficients in Astrochemistry. Proceedings of a Conference held in UMIST, Manchester, United Kingdom, September 21-24, 1987. , 1988 .

[6]  G. Schatz,et al.  Theoretical studies of polyatomic bimolecular reaction dynamics. , 1995, Annual review of physical chemistry.

[7]  Uwe Manthe,et al.  Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH→H+H2O and D2+OH→D+DOH , 1998 .

[8]  P. Brimblecombe,et al.  Chemistry of Atmospheres. , 1986 .

[9]  Thom H. Dunning,et al.  A theoretical study of the potential energy surface for OH+H2 , 1980 .

[10]  Antonio Laganà,et al.  A rotating bond order formulation of the atom diatom potential energy surface , 1991 .

[11]  Juliana Palma,et al.  Quantum scattering and quasi-classical trajectory calculations for the H2+OH⇌H2O+H reaction on a new potential surface , 2000 .

[12]  J. Wolfrum,et al.  The dynamics of the OH + HD gas-phase reaction: absolute reaction cross section and H/D atom product branching ratio , 1997 .

[13]  John C. Light,et al.  Quantum rate constants for the H2+OH reaction with the centrifugal sudden approximation , 1998 .

[14]  D. Clary,et al.  Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H2↔H2O+H , 1997 .

[15]  Robert W. Dibble,et al.  Combustion: Physical and Chemical Fundamentals, Modelling and Simulation, Experiments, Pollutant Formation , 1996 .

[16]  David C. Clary,et al.  Quantum reactive scattering of four‐atom reactions with nonlinear geometry: OH+H2→H2O+H , 1991 .

[17]  A. D. Isaacson.  Harmonic and anharmonic rate constants and transmission coefficients obtained from ab initio data , 1997 .

[18]  A. D. Isaacson.  Global potential energy surfaces from limited ab initio data , 1992 .

[19]  A. Ravishankara,et al.  Flash photolysis-resonance fluorescence kinetic study of the reactions hydroxyl + molecular hydrogen .fwdarw. water + atomic hydrogen and hydroxyl + methane .fwdarw. water + methyl from 298 to 1020 K , 1980 .

[20]  George C. Schatz,et al.  A quasi-classical trajectory study of product vibrational distributions in the OH + H2 → H2O + H reaction , 1980 .

[21]  R. Zellner,et al.  Vibrational rate enhancement in the reaction OH + H2(ν = 1) → H2O + H , 1981 .

[22]  Antonio Laganà,et al.  THE LARGEST ANGLE GENERALIZATION OF THE ROTATING BOND ORDER POTENTIAL : THREE DIFFERENT ATOM REACTIONS , 1998 .

[23]  J. Bowman,et al.  Mode selectivity in reactions of H with HOD(100), HOD(001), and HOD(002) , 1992 .

[24]  A. Ravishankara,et al.  Kinetic study of the reaction of hydroxyl with hydrogen and deuterium from 250 to 1050 K , 1981 .

[25]  David C. Clary,et al.  New Potential Energy Function for Four-Atom Reactions. Application to OH + H2 , 1998 .

[26]  G. S. Wu,et al.  A new potential surface and quasiclassical trajectory study of H+H2O→OH+H2 , 2000 .

[27]  G. Glass,et al.  The effect of vibrational excitation of H2 and of OH on the rate of the reaction H2+OH→H2O+H , 1981 .

[28]  A. Ravishankara,et al.  Kinetics of Hydroxyl Radical Reactions with Isotopically Labeled Hydrogen , 1996 .

[29]  Antonio Laganà,et al.  Potential energy representations in the bond order space , 1992 .