Reaction dynamics for O(/sup 3/P)+H/sub 2/ and D/sub 2/. IV. Reduced dimensionality quantum and quasiclassical rate constants with an adiabatic incorporation of the bending motion

Journal Article · Wed Aug 15 00:00:00 EDT 1984 · J. Chem. Phys.; (United States)

OSTI ID:6686261

Bowman, J M; Wagner, A F; Walch, S P; Dunning, Jr, T H

Reduced dimensionality exact quantum and quasiclassical reaction probabilities, transmission coefficients, and rate constants are presented for the O(/sup 3/P)+H/sub 2/(..nu.. = 0,1) and O(/sup 3/P)+D/sub 2/(..nu.. = 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.

• Research Organization: Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616
• DOE Contract Number: W-31-109-ENG-38
• OSTI ID: 6686261
• Journal Information: J. Chem. Phys.; (United States), Vol. 81:4
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DEUTERIUM
CHEMICAL REACTION KINETICS
HYDROGEN
OXYGEN
ISOTOPE EFFECTS
POTENTIAL ENERGY
ELEMENTS
ENERGY
HYDROGEN ISOTOPES
ISOTOPES
KINETICS
LIGHT NUCLEI
NONMETALS
NUCLEI
ODD-ODD NUCLEI
REACTION KINETICS
STABLE ISOTOPES
400201* - Chemical & Physicochemical Properties