Reaction-path dynamics for polyatomic systems

Journal Article · Thu Sep 29 00:00:00 EDT 1983 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100243a007· OSTI ID:5652346

Miller, W H

Recent advances in computational quantum chemistry are making it increasingly feasible to determine the minimum-energy paths for polyatomic reaction processes. (This is the steepest descent path, in mass-weighted Cartesian coordinates, through a transition state from reactants to products). This paper reviews a methodology for basing a reaction dynamics on such a reaction path (plus harmonic fluctuations about it). Some of the applications of the approach are discussed, as well as its generalizations and extensions. 3 figures.

• Research Organization: Lawrence Berkeley Lab., CA
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5652346
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 87:20; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301 -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
400500 -- Photochemistry
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
CHEMICAL REACTION KINETICS
COLLISIONS
DOCUMENT TYPES
ENERGY-LEVEL TRANSITIONS
EXCITATION
IONIZATION
KINETICS
MECHANICS
MOLECULES
PHOTOIONIZATION
POLYATOMIC MOLECULES
QUANTUM MECHANICS
REACTION KINETICS
REVIEWS