Quantum interference between H + D2 quasiclassical reaction mechanisms.

On the dynamics of the H+ +D2(v=0,j=0)-->HD+D + reaction: a comparison between theory and experiment.

The H+ +D2(v=0,j=0)-->HD+D + reaction has been theoretically investigated by means of a time independent exact quantum mechanical approach, a quantum wave packet calculation within an adiabatic centrifugal sudden approximation, a statistical quantum model, and a quasiclassical trajectory calculation. Besides reaction probabilities as a function of collision energy at different values of the tot...

Anglevelocity contour maps for the H+D2→HD+D reaction from quasiclassical trajectory calculations

Exact quantum quasiclassical , and semiclassical reaction ' . * probabilities for the collinear F + 0

Exact quantum, quasiclassical, and semiclassical reaction probabilities and rate consta~ts ~or th~ col_linear reaction F + D 2 ___. FD + D are presented. In all calculations, a high degree of population mvers10n IS . predicted with P~3 and P~ being the dominant reaction probabilities. In analogy with the F + H 2 reaction (preceding paper), the exact quantum Q-.3 and Q-.4 probabilities show mark...

Dynamics of the O(3P) + H2 reaction at low temperatures: comparison of quasiclassical trajectory with quantum scattering calculations.

Quasiclassical trajectory and quantum-mechanical scattering calculations are reported for the O((3)P) + H(2)(X (1)Sigma(g) (+);upsilon = 1-3,j = 0)-->OH(X (2)Pi) + H((2)S) reaction at energies close to the reaction threshold. The dynamics of the reaction have been investigated for zero total angular momentum using the lowest (3)A" potential-energy surface developed by Rogers et al. [J. Phys. Ch...

Constraints at the transition state of the D + H2 reaction: quantum bottlenecks vs. stereodynamics.

This article presents a quasiclassical trajectory method for the calculation of cumulative reaction probabilities by sampling of the helicity quantum number of the reagents (k). The method is applied to the D + H(2) reaction at various total angular momentum (J) values, and the helicity-resolved quasiclassical cumulative reaction probabilities are compared to their quantum mechanical counterpar...