Quantum mechanical reactive scattering theory for simple chemical reactions: Recent developments in methodology and applications

Conference · Tue Aug 01 00:00:00 EDT 1989

OSTI ID:5372912

Miller, W H

It has recently been discovered that the S-matrix version of the Kohn variational principle is free of the Kohn anomalies'' that have plagued other versions and prevented its general use. This has made a major contribution to heavy particle reactive (and also to electron-atom/molecule) scattering which involve non-local (i.e., exchange) interactions that prevent solution of the coupled channel equations by propagation methods. This paper reviews the methodology briefly and presents a sample of integral and differential cross sections that have been obtained for the H + H{sub 2} {yields} H{sub 2} +H and D + H{sub 2} {yields} HD + H reactions in the high energy region (up to 1.2 eV translational energy) relevant to resonance structures reported in recent experiments. 35 refs., 11 figs.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• Sponsoring Organization: DOE/ER; NSF
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5372912
• Report Number(s): LBL-27937; CONF-890708--10; ON: DE90003120; CNN: CHE84-16345
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CHEMICAL REACTIONS
COUPLED CHANNEL THEORY
CROSS SECTIONS
DEUTERIUM
ELEMENTS
FUNCTIONS
HAMILTONIANS
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL OPERATORS
MATRICES
MECHANICS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
QUANTUM MECHANICS
QUANTUM OPERATORS
S MATRIX
SCATTERING
STABLE ISOTOPES
VARIATIONAL METHODS
WAVE FUNCTIONS