Large-curvature tunneling paths

D. K. Bondi, J. N. L. Connor, B. C. Garrett, and D. G. Truhlar, Test of variational transition state theory with a large-curvature tunneling approximation against accurate quantal reaction probabilities and rate coefficients for three collinear reactions with large reaction-path curvature Cl + HC1, Cl + DC1, and Cl + MuCl, 7. Chem. Phys. 78 5981 (1983). 

Test of Variational Transition State Theory with a Large-Curvature Tunneling Approximation Against Accurate Quantal Reaction ProbabiUties and Rate Coefficients for Three Collinear Reactions with Large Reaction-Path Curvature Atomic Chlorine -I- Hydrogen Chloride, Atomic Chlorine + Deuterium Chloride, and Atomic Chlorine + MuCl. 

This chapter provides an account of our recent efforts to interface dynamics calculations based on reaction-path potentials and tunneling, including tunneling through the large-curvature reaction swath, with electronic structure theory. 

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