Journal of Physical Chemistry, Vol.100, No.32, 13588-13593, 1996
Quantum-Mechanical Rate Coefficients for the Cl+h-2 Reaction
We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J not equal 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.
Keywords:POTENTIAL-ENERGY SURFACE;TRANSITION-STATE THEORY;WAVE VARIATIONAL PRINCIPLE;MANY-BODY EXPANSION;KINETIC-ISOTOPE;RATE CONSTANTS;CHEMICAL-REACTIONS;SCATTERING;PROBABILITIES;DYNAMICS