Three dimensional quantum mechanical studies of D+H/sub 2/. -->. HD+H reactive scattering. III. On the ab initio potential energy surface
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:5729578
Three dimensional quantum mechanical calculations are carried out for the reactive scattering of D+H/sub 2/..-->..DH+H on the ab initio potential energy surface calculated by Liu and Siegbahn and fitted by Truhlar and Horowitz. The differential and total cross sections as well as the S matrix elements are obtained from the adiabatic distorted wave method. Threshold energy, cross sections and product distributions over final states are all in good agreement with experimental measurements. Results are also compared with the corresponding ones obtained on the Porter--Karplus and the Yates--Lester semi-empirical surfaces.
- Research Organization:
- Departments of Physics, Pacific Lutheran University, Tacoma, Washington 98447
- OSTI ID:
- 5729578
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 72:1; ISSN JCPSA
- 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
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
CRYOGENIC FLUIDS
DEUTERIUM
DIFFERENTIAL CROSS SECTIONS
ELEMENTS
ENERGY
FLUIDS
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MATRICES
MATRIX ELEMENTS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
POTENTIAL ENERGY
QUANTUM MECHANICS
S MATRIX
STABLE ISOTOPES
THREE-DIMENSIONAL CALCULATIONS
TOTAL CROSS SECTIONS
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
CRYOGENIC FLUIDS
DEUTERIUM
DIFFERENTIAL CROSS SECTIONS
ELEMENTS
ENERGY
FLUIDS
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MATRICES
MATRIX ELEMENTS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
POTENTIAL ENERGY
QUANTUM MECHANICS
S MATRIX
STABLE ISOTOPES
THREE-DIMENSIONAL CALCULATIONS
TOTAL CROSS SECTIONS