Thermal and state‐selected rate constant calculations for O(3p) + H2 → OH + H and isotopic analogs
- 1 May 1986
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 29 (5), 1463-1482
- https://doi.org/10.1002/qua.560290538
Abstract
No abstract availableKeywords
This publication has 63 references indexed in Scilit:
- WKB approximation for the reaction-path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited-state barrier heights, and resonance calculationsThe Journal of Chemical Physics, 1984
- A least-action variational method for calculating multidimensional tunneling probabilities for chemical reactionsThe Journal of Chemical Physics, 1983
- Accurate calculations of the rate constants and kinetic isotope effects for tritium-substituted analogs of the atomic hydrogen + molecular hydrogen reactionThe Journal of Physical Chemistry, 1983
- Quasiclassical trajectory (and variational transition state theory) study of the rates and temperature-dependent activation energies of the reactions Mu+H2 (completely thermal) and H, D, and Mu+H2 (v=0, j=2)The Journal of Chemical Physics, 1983
- Incorporation of quantum effects in generalized-transition-state theoryThe Journal of Physical Chemistry, 1982
- Kinetic isotope effects in the Mu+H2 and Mu+D2 reactions: Accurate quantum calculations for the collinear reactions and variational transition state theory predictions for one and three dimensionsThe Journal of Chemical Physics, 1982
- Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 KThe Journal of Physical Chemistry, 1981
- Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+DThe Journal of Chemical Physics, 1980
- Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effectThe Journal of Chemical Physics, 1980
- Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H 2 and 2 H + 2 H 2Proceedings of the National Academy of Sciences, 1979