Reaction-path dynamics in curvilinear internal coordinates including torsions

Journal Article · Wed May 01 00:00:00 EDT 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.471369· OSTI ID:434614

Nguyen, K A; Jackels, C F; Truhlar, D G ^[1]

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

We describe a procedure for calculating generalized normal mode vibrational frequencies along a reaction path in curvilinear coordinates for a polyatomic system involving torsions. We apply the method to calculate generalized normal mode frequencies and rate constants for the OH+H{sub 2}{r_arrow}H{sub 2}O+H reaction using variational transition state theory with a multidimensional semiclassical tunneling approximation for the transmission coefficient. The results are compared to rate calculations carried out in rectilinear Cartesian coordinates to test the sensitivity of the calculated thermal rate constants to the choice of coordinate. {copyright} {ital 1996 American Institute of Physics.}

• OSTI ID: 434614
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 104; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
CHEMICAL REACTION KINETICS
CURVILINEAR COORDINATES
HYDROGEN
HYDROXYL RADICALS
INTERNAL ENERGY
NORMAL-MODE ANALYSIS
POTENTIAL ENERGY SURFACES
TORSION
VIBRATIONAL STATES