Reaction dynamics for O(3 P )+H2 and D2. IV. Reduced dimensionality quantum and quasiclassical rate constants with an adiabatic incorporation of the bending motion
1984; American Institute of Physics; Volume: 81; Issue: 4 Linguagem: Inglês
10.1063/1.447819
ISSN1520-9032
AutoresJoel M. Bowman, Albert F. Wagner, Stephen P. Walch, Thom H. Dunning,
Tópico(s)Quantum, superfluid, helium dynamics
ResumoReduced dimensionality exact quantum and quasiclassical reaction probabilities, transmission coefficients, and rate constants are presented for the O(3P)+H2(ν=0,1) and O(3P)+D2(ν=0,1) reactions on an effective potential surface given by the ab initio MOD POLCI potential energy surface reported previously plus the adiabatic ground state bending energy eigenvalue obtained from the two (nondegenerate) nonlinear potential energy surfaces reported here. The new rate constants are compared to experiment. Good agreement is found for thermal rate constants and isotope effects and for vibrationally excited rate constants.
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