Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) + H2 reaction

Cumulative reaction probabilities for H + H2 -+ H2 + H from a knowledge of the anharmonic force field

In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities. Thus coupling between the reaction mode and other modes is included in this second-order perturbation theory approach. Here we study the very anharmonic reaction H + Hz-t H2 + H and show that even in this ex...

The cumulative reaction probability for the H2 1 OH reaction

The cumulative reaction probability @CRP or N(E)] for the four-atom reaction, H21OH→H 1H2O is calculated using one of the formulations of Miller, Schwartz, and Tromp @J. Chem. Phys. 79, 4889 ~1983!# and the transition state wave packet ~TSWP! approach of Zhang and Light @J. Chem. Phys. 104, 6184 ~1996!#. It is shown that locating the dividing surface of the flux operator in the transition state...

Semiclassical Calculation of Cumulative Reaction Probabilities

Full-dimensional quantum mechanical calculation of the rate constant for the H2+OH H2O+H reaction

The cumulative reaction probability (CRP) (the Boltzmann average of which is the thermal rate constant) has been calculated for the reaction H,+OH++HzO+H in its full (six) dimensionality for total angular momentum J=O. The calculation, which should be the (numerically) exact result for the assumed potential energy surface, was carried out by a direct procedure that avoids having to solve the co...

Cumulative reaction probabilities and transition state properties: a study of the H+ + H2 and H+ + D2 proton exchange reactions.

Cumulative reaction probabilities (CRPs) have been calculated by accurate (converged, close coupling) quantum mechanical (QM), quasiclassical trajectory (QCT), and statistical QCT (SQCT) methods for the H(+) + H(2) and H(+) + D(2) reactions at collision energies up to 1.2 eV and total angular momentum J = 0-4. A marked resonance structure is found in the QM CRP, most especially for the H(3)(+) ...