Exact quantum integral equation approach to reactive scattering
In the following paper, a new integral equation method which solves realistic quantum mechanical three dimensional reactive scattering problems in chemical reactions is presented in detail. Unlike conventional differential equation approaches which have been very successful in nonreactive scattering calculations but are rather difficult to implement in reactive scattering where more than one arrangement channel is energetically accessible, the new integral equation approach is very simple to implement both for reactive and nonreactive scattering. It is specially suitable for modern vector-processing super computers. The method has been successfully applied to the three dimensional high energy H + H/sub 2/ ..-->.. H + H/sub 2/', D + H/sub 2/ ..-->.. H + DH reactions and the first accurate quantal results for the D + H/sub 2/ (v = 1) reaction threshold energy using the quantitatively accurate LSTH potential energy surface are reported. Studies are also made of the influence of rotational excitation of the reactant molecule on the reaction probability.
- Research Organization:
- Houston Univ., TX (USA)
- OSTI ID:
- 5963605
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
BARYON REACTIONS
CHARGED-PARTICLE REACTIONS
COMPUTER CALCULATIONS
DEUTERIUM TARGET
DEUTERON REACTIONS
ENERGY
ENERGY LEVELS
EQUATIONS
EXCITED STATES
HADRON REACTIONS
INTEGRAL EQUATIONS
MOLECULES
NUCLEAR REACTIONS
NUCLEON REACTIONS
POTENTIAL ENERGY
PROTON REACTIONS
ROTATIONAL STATES
SCATTERING
TARGETS
THREE-DIMENSIONAL CALCULATIONS