Adiabatic analysis of the reactive infinite order sudden approximation

Journal Article · Tue Mar 15 04:00:00 EST 1983 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.445262· OSTI ID:5636581

Jellinek, J; Pollak, E

A vibrationally adiabatic infinite order sudden approximation (IOSA) is formulated in terms of angle dependent adiabatic barriers. These barriers are determined by half-integer action periodic orbits. We show that in the F+HH reaction, the adiabatic theory describes quantitatively the exact IOSA total reactive cross section over a relatively large range of translational energies. A detailed analysis points out why in many cases transition state theory becomes more accurate as one goes from the collinear to the 3D world. Inversion of the quasiclassical IOSA provides a good estimate of the angular dependence of the adiabatic barrier parameters.

• Research Organization: Chemical Physics Department, Weizmann Institute of Science, Rehovot 76100, Israel
• OSTI ID: 5636581
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 78:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
DATA
ELEMENTS
FLUORINE
HALOGENS
HYDROGEN
INFORMATION
MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
SCATTERING
SUDDEN APPROXIMATION
THEORETICAL DATA