A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H+ + H2 --> H2 + H+ exchange reaction.

Mode selective dynamics and kinetics of the H2 + F2 → H + HF + F reaction.

The reaction between vibrationally excited H2 and F2 had previously been suggested to be a critical chain-branching step in the combustion of mixtures containing H2 and F2. In the present study, the vibrational state specific dynamics and kinetics for the reaction H2 + F2 → H + HF + F were investigated by quasiclassical trajectory (QCT) and quantum mechanical (QM) reactive scattering calculatio...

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...

The D+H2(v=1,j)→HD(v′,j′)+H reaction. A detailed quasiclassical trajectory study

Entangled trajectory molecular dynamics theory for the collinear H+H2 reaction

The recently formulated entangled trajectory molecular dynamics (ETMD) theory is applied to the collinear hydrogen exchange reaction. The reaction probability is calculated for oneand two-dimensional of collinear H+H2 model. It is found that although the results of ETMD are not in good agreement with quantum mechanics simulations, the numerical trend is consistent with each other. PACS: 34.10. ...

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...