Collinear classical dynamics on a chemically accurate H+H/sub 2/ potential energy surface
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:7329951
Exchange in the hydrogen atom--molecule reaction is investigated via classical collinear dynamics on the Yates--Lester potential energy surface. A threshold kinetic energy of 6.4762 kcal/mole (0.2808 eV) is determined. Exchange probabilities are found to be, in general, slightly less than those obtained using the energy surface of Shavitt, Stevens, Minn, and Karplus. Energy banding is observed and discontinuities in the transition region are attributed to snarled trajectories. Reaction probabilities for all possible combinations of H, D, and T are determined. Isotopic variations in reaction probability are explained in terms of the mass-dependent skew of the potential surface and differences in zero-point vibrational energy.
- Research Organization:
- Department of Chemistry, Indiana University, Bloomington, Indiana 47401
- OSTI ID:
- 7329951
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 66:5; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
Similar Records
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Journal Article
·
Sat Jan 31 23:00:00 EST 1976
· J. Chem. Phys., v. 64, no. 3, pp. 970-980
·
OSTI ID:4048878
Three-dimensional quantum mechanical studies of D+H$sub 2$ $Yields$ HD+H reactive scattering. II
Journal Article
·
Wed Oct 01 00:00:00 EDT 1975
· J. Chem. Phys., v. 63, no. 7, pp. 2854-2860
·
OSTI ID:4166531
Exact quantum mechanical reaction probabilities for the collinear H + H$sub 2$ reaction on a Porter--Karplus potential energy surface
Journal Article
·
Fri Nov 30 23:00:00 EST 1973
· Chem. Phys. Lett., v. 23, no. 3, pp. 327-330
·
OSTI ID:4382272
Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400202 -- Isotope Effects
Isotope Exchange
& Isotope Separation
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
COLLISIONS
CRYOGENIC FLUIDS
DEUTERIUM
ELEMENTS
ENERGY
FLUIDS
HYDROGEN
HYDROGEN ISOTOPES
INTERATOMIC FORCES
ISOTOPE EFFECTS
ISOTOPES
LIGHT NUCLEI
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
POTENTIAL ENERGY
RADIOISOTOPES
STABLE ISOTOPES
TRITIUM
YEARS LIVING RADIOISOTOPES
400202 -- Isotope Effects
Isotope Exchange
& Isotope Separation
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
COLLISIONS
CRYOGENIC FLUIDS
DEUTERIUM
ELEMENTS
ENERGY
FLUIDS
HYDROGEN
HYDROGEN ISOTOPES
INTERATOMIC FORCES
ISOTOPE EFFECTS
ISOTOPES
LIGHT NUCLEI
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
POTENTIAL ENERGY
RADIOISOTOPES
STABLE ISOTOPES
TRITIUM
YEARS LIVING RADIOISOTOPES