Variational reaction path algorithm

Journal Article · Tue Sep 01 00:00:00 EDT 1998 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.476973· OSTI ID:641509

Fast, P L; Truhlar, D G ^[1]

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1. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States)

In this paper we propose a new algorithm for calculating a reaction path and a set of local vibrational frequencies along a reaction path for dynamics calculations. The new method yields reasonable vibrational frequencies even when using a large step size. The algorithm is tested by carrying out variational transition state theory calculations including multidimensional semiclassical tunneling contributions, for the reaction OH+H{sub 2}{r_arrow}H{sub 2}O+H, and the results are very promising. {copyright} {ital 1998 American Institute of Physics.}

• OSTI ID: 641509
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 109; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ALGORITHMS
CHEMICAL REACTION KINETICS
FREE ENERGY
HYDROGEN
HYDROXYL RADICALS
OXYGEN COMPOUNDS
VARIATIONAL METHODS
VIBRATIONAL STATES