Potential surface for the collinear collision of Ne and H/sub 2//sup +/. [eendoergicity, surface parametrization]
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:7178689
A potential energy surface for the Ne--H/sub 2//sup +/ reaction has been obtained in the LCAO--MO--SCF approximation. Analysis of the surface indicates that the reaction Ne+H/sub 2//sup +/..-->..NeH/sup +/+H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell. Several procedures for parameterizing a diatomics-in-molecules (DIM) representation of the NeH/sub 2//sup +/ surface are considered. The results show that an accurate representation of the SCF surface can be obtained from the DIM model using a minimum of diatomic and triatomic data. (AIP)
- Research Organization:
- Department of Chemistry, William Marsh Rice University, Houston, Texas 77001
- OSTI ID:
- 7178689
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 65:5; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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· J. Chem. Phys.; (United States)
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OSTI ID:6096473
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Wed Jan 20 23:00:00 EST 2016
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OSTI ID:22493664
Valence bond diatomics-in-molecules (DIM) treatment of collinear interactions of Group IIa and IIb metal atoms with hydrogen halides: Application to the CaHCl system
Journal Article
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Fri Aug 15 00:00:00 EDT 1980
· J. Chem. Phys.; (United States)
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Related Subjects
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
FLUIDS
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
INTERMOLECULAR FORCES
ION COLLISIONS
ION-ATOM COLLISIONS
IONS
NEON
NEON COMPOUNDS
NEON HYDRIDES
NONMETALS
RARE GAS COMPOUNDS
RARE GASES
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
FLUIDS
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
INTERMOLECULAR FORCES
ION COLLISIONS
ION-ATOM COLLISIONS
IONS
NEON
NEON COMPOUNDS
NEON HYDRIDES
NONMETALS
RARE GAS COMPOUNDS
RARE GASES