Journal of Chemical Physics, Vol.101, No.10, 8700-8708, 1994
Analysis of Certain Factors in the Direct Dynamics Method - Variational Rate-Constant of the Nh3+oh-)Nh2+h2O Reaction
Keywords:TRANSITION-STATE-THEORY;HYDROGEN ABSTRACTION REACTIONS;MOLECULAR-ORBITAL METHODS;POTENTIAL-ENERGY SURFACE;BOND ORDER METHOD;TUNNELING CALCULATIONS;REACTION OH;KINETICS;ABINITIO;APPROXIMATION