Comparison of reactive and inelastic scattering of H/sub 2/+D/sub 2/ using four semiempirical potential energy surfaces
Collisions between hydrogen and deuterium molecules are examined using quasiclassical dynamical trajectory calculations with the intermolecular field specified by four semiempirical potential energy surfaces. Three of the surfaces are calculated within the valence bond model with semiempirical evaluation of the integrals, and the fourth is the London type. Various degrees of agreement are observed between these four surfaces and ab initio results. The trajectory calculations are performed at high system energies to permit the possibility of reactions. In addition to nonreactive collisions, four reaction paths are found on each surface with the product species 2H+D/sub 2/, H/sub 2/+2D, HD+H+D, and 2HD. The results are analyzed to determine the effect of surface properties on reaction probabilities, average final state properties of the molecules and average final state energy distributions. Dynamical results are found to be strongly dependent on surface characteristics.
- Research Organization:
- Energy and Environment Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
- OSTI ID:
- 5481318
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 72:7
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
DEUTERIUM
MOLECULE-MOLECULE COLLISIONS
HYDROGEN
INELASTIC SCATTERING
POTENTIAL ENERGY
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
ENERGY
FLUIDS
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
SCATTERING
STABLE ISOTOPES
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena