Semiclassical Gaussian wave packet dynamics for collinear reactive scattering

Journal Article · Thu Sep 01 04:00:00 EDT 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.454993· OSTI ID:6926180

Kress, J D; DePristo, A E

The dynamics of collinear exchange reactions is treated within a semiclassical Gaussian wave packet (GWP) description. Two extensions to the previous methodology of GWP dynamics are presented. The first involves the evaluation of the interaction picture wave function propagators directly via the GWP solution to the time-dependent Schroedinger equation. The second involves use of a sum of GWPs to represent the initial translational plane wave on a finite interval. As usual, the vibrational wave function is also represented as a sum of GWPs, where the expansion coefficients are chosen to yield the desired initial vibrational state. The limitations of the previous GWP dynamical methods as applied to the reactive scattering problem are pointed out and the solutions provided by the present extensions are discussed. Results for the H+H/sub 2/ collinear exchange reaction using the Porter--Karplus II potential energy surface are shown.

• Research Organization: Ames Laboratory-USDOE and Deparment of Chemistry, Iowa State University, Ames, Iowa 50011
• OSTI ID: 6926180
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 89:5; ISSN JCPSA
• 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
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTIONS
COLLISIONS
ELEMENTS
GAUSSIAN PROCESSES
HYDROGEN
MECHANICS
MOLECULE COLLISIONS
NONMETALS
QUANTUM MECHANICS
SCATTERING
SEMICLASSICAL APPROXIMATION
WAVE PACKETS