Reduced dimensionality quantum rate constants for the D+H/sub 2/(v = 0) and D+H/sub 2/(v = 1) reactions on the LSTH surface
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:5486302
Collinear exact quantum reaction probabilities for the D+H/sub 2/(v = 0) and D+H/sub 2/(v = 1) reactions were calculated using the ab initio surface of Liu and Siegbahn (as fit by Truhlar and Horowitz) with an adiabatic treatment of the ground state bend. These probabilities are used to obtain approximate three-dimensional thermal rate constants which are compared with experiment and other calculations.
- Research Organization:
- Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616
- OSTI ID:
- 5486302
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:8; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Mon Dec 31 23:00:00 EST 1979
· J. Chem. Phys.; (United States)
·
OSTI ID:5729578
Theoretical analysis of the quantum contributions to the reactions H/sub 2/(v=1)+H. -->. H + H/sub 2/(v'=0,1) and H/sub 2/(v=1) + D. -->. H + HD(v'=0,1)
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Wed Mar 30 23:00:00 EST 1983
· J. Phys. Chem.; (United States)
·
OSTI ID:5720799
Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. 5. Comparison between two accurate potential energy surfaces for H + H sub 2 and D + H sub 2
Journal Article
·
Thu Oct 18 00:00:00 EDT 1990
· Journal of Physical Chemistry; (USA)
·
OSTI ID:6222724
Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
DEUTERIUM
ELEMENTS
ENERGY LEVELS
EXCITED STATES
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
ISOTOPIC EXCHANGE
KINETICS
LIGHT NUCLEI
MECHANICS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
QUANTUM MECHANICS
REACTION KINETICS
STABLE ISOTOPES
VIBRATIONAL STATES
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
DEUTERIUM
ELEMENTS
ENERGY LEVELS
EXCITED STATES
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
ISOTOPIC EXCHANGE
KINETICS
LIGHT NUCLEI
MECHANICS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
QUANTUM MECHANICS
REACTION KINETICS
STABLE ISOTOPES
VIBRATIONAL STATES