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

Research output: Contribution to journalArticlepeer-review

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 languageEnglish (US)
Pages (from-to)4957-4960
Number of pages4
JournalJournal of Physical Chemistry A
Volume106
Issue number19
DOIs
StatePublished - May 16 2002

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