Journal of Physical Chemistry A, Vol.102, No.47, 9372-9379, 1998
"Direct" calculation of thermal rate constants for the F+H-2 -> HF+F reaction
We present "direct" calculations of the thermal rate constant for the F + H-2 reaction. The rate is obtained from the time integral of the flux-flux autocorrelation function, which is efficiently evaluated by taking advantage of the low rank of the half-Boltzmannized flux operator. Total rate constants are obtained from exact total angular momentum J not equal 0 calculations and compared with approximate approaches for including nonzero J. The rate constants obtained for the F + H-2 reaction on the new, highly accurate Stark-Werner potential energy surface are in good agreement with previous experimental results.
Keywords:DISCRETE VARIABLE REPRESENTATION;POTENTIAL-ENERGY SURFACE;DEPENDENT SCHRODINGER-EQUATION;ARRANGEMENT DECOUPLINGPOTENTIALS;IMAGINARY ABSORBING POTENTIALS;TRANSITION-STATEREGION;F+H-2 REACTION;PHOTOELECTRON-SPECTROSCOPY;BOUNDARY-CONDITIONS;QUANTUM