A semiclassical tunneling model for use in classical trajectory simulations

Journal Article · Sun Oct 01 00:00:00 EDT 1989 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.456833· OSTI ID:5649735

Makri, N; Miller, W H ^[1]

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1. Department of Chemistry, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (US)

A semiclassical model for tunneling from one classically allowed region on a potential energy surface to another is described. The principal feature of this model, compared to earlier (more rigorous'') multidimensional semiclassical tunneling theories, is that it can be implemented in a straightforward way within the framework of a standard classical trajectory simulation. Applications to several examples of unimolecular isomerization and unimolecular dissociation show that the model is capable of providing excellent results over a wide range of conditions (i.e., coupling strengths, different symmetries of couplings, etc.)

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5649735
• Journal Information: Journal of Chemical Physics; (USA), Vol. 91:7; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CHEMICAL REACTION KINETICS
DISSOCIATION
ISOMERIZATION
POTENTIAL ENERGY
SEMICLASSICAL APPROXIMATION
SIMULATION
TRAJECTORIES
CHEMICAL REACTIONS
ENERGY
KINETICS
REACTION KINETICS
400201* - Chemical & Physicochemical Properties