Theoretical models for reaction dynamics in polyatomic molecular systems

Conference · Fri Jul 01 00:00:00 EDT 1988

OSTI ID:7087767

Miller, W H

The reaction path Hamiltonian based on the minimum energy reaction path is reviewed. Another reaction path Hamiltonian, this one based on a straight line path from reactants to products, is also introduced. It is argued that the latter model provides a better description of H-atom transfer reactions, a process for which the former one is poor. A variety of quantum and classical dynamical approaches based on these Hamiltonians are surveyed. 33 refs., 3 figs.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 7087767
• Report Number(s): LBL-25671; CONF-8807104-1; ON: DE88016663
• Resource Relation: Conference: NATO advanced studies institute on new theoretical concepts for understanding organic reactions, Sant Feliu de Guixols, Spain, 25 Jul 1988; Other Information: Portions of this document are illegible in microfiche products
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
POLYATOMIC MOLECULES
CHEMICAL REACTIONS
REACTION KINETICS
MATHEMATICAL MODELS
HAMILTONIANS
THERMODYNAMICS
KINETICS
MATHEMATICAL OPERATORS
MOLECULES
QUANTUM OPERATORS
400201* - Chemical & Physicochemical Properties
990230 - Mathematics & Mathematical Models- (1987-1989)