Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions.

Abstract

We present two new direct dynamics algorithms for calculating transmission coefficients of polyatomic chemical reactions by the multidimensional least-action tunneling approximation. The new algorithms are called the interpolated least-action tunneling method based on one-dimensional interpolation (ILAT1D) and the double interpolated least-action tunneling… (More)
DOI: 10.1021/ct100285a

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