Large-curvature tunneling

Phenomenological manifestations of large-curvature tunneling in hydride transfer reactions, J. Phys. Chem. 90, 3766-3774. 

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). 

M. M. Kreevoy, D. Ostovic, D. G. Truhlar, and B. C. Garrett, /. Phys. Chem., 90, 3766 (1986). Phenomenological Manifestations of Large Curvature Tunneling in Hydride Transfer Reactions. 

The IVTST method is presently developed only for small-curvature tunneling. Since large-curvature tunneling often proceeds through regions far from the MEP, it is not clear if this could be interpolated reliably using only the data used for the presently developed interpolation schemes. Further work to extend the IVTST method to large-curvature systems would be desirable. 

Large-Curvature Tunneling Without Vibrational Excitations... 

As stated, the large-curvature tunneling (LCT) methods use the ground-state vibrationally adiabatic potential to define classical reaction-coordinate turning points for a total energy E by inverting the equation... 

Application of the Large-Curvature Tunneling Approximation to Polyatomic Molecules Abstraction of H or D by Methyl Radical. 

Phenomenological Manifestations of Large-Curvature Tunneling in HydrideTrans-fer Reactions. 

A, 106,4957 (2002). Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates. 

Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and its Application to Radical Reactions with 9—15 Atoms. 

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. 

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