Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates

Antonio Fernández-Ramos; Donald G. Truhlar; José C. Corchado; Joaquín Espinosa-García

doi:10.1021/jp014204t

Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates

Antonio Fernández-Ramos, Donald G. Truhlar, José C. Corchado, Joaquín Espinosa-García

Chemistry (Twin Cities)

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22 Scopus citations

Abstract

We present a new algorithm for carrying out large-curvature tunneling (LCT) calculations. The new algorithm, called interpolated LCT (or ILCT) is based on interpolation by splines under tension. It is tested on five hydrogen-atom transfer reactions. We find that the cost of LCT calculations can be reduced by more than an order of magnitude.

Original language	English (US)
Pages (from-to)	4957-4960
Number of pages	4
Journal	Journal of Physical Chemistry A
Volume	106
Issue number	19
DOIs	https://doi.org/10.1021/jp014204t
State	Published - May 16 2002

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Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates. / Fernández-Ramos, Antonio; Truhlar, Donald G.; Corchado, José C. et al.
In: Journal of Physical Chemistry A, Vol. 106, No. 19, 16.05.2002, p. 4957-4960.

Research output: Contribution to journal › Article › peer-review

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Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates

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