Generalized transition-state theory and least-action tunneling calculations for the reaction rates of HD + H/sub 2/(n=1). -->. H/sub 2/(HD) + h
Technical Report
·
OSTI ID:6182049
We report improved canonical variational-theory calculations with least-action transmission coefficients for the reactions H + H/sub 2/(n = 1), where n denotes the vibrational quantum number, in both collinear and three dimensional worlds and for three different potential surfaces. Where possible we compare to accurate or more complete quantal calculations and find very good agreement. For the three-dimensional reaction and the most-accurate available potential energy surfaces we compare to all available experimental determinations at 297 to 356 K; the experimental results are larger than the calculated rate constants by factors of (in chronological order) 26, 17, 60, 5, and 8. The disagreement is probably due in large part to the difficulty of experiments.
- Research Organization:
- Chemical Dynamics Corp., Columbus, OH (USA)
- OSTI ID:
- 6182049
- Report Number(s):
- AD-A-160244/0/XAB
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTIONS
COLLISIONS
DEUTERIDES
DEUTERIUM COMPOUNDS
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
KINETICS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
NONMETALS
POTENTIAL ENERGY
REACTION KINETICS
SURFACES
VARIATIONAL METHODS
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTIONS
COLLISIONS
DEUTERIDES
DEUTERIUM COMPOUNDS
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
KINETICS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
NONMETALS
POTENTIAL ENERGY
REACTION KINETICS
SURFACES
VARIATIONAL METHODS