Quasiclassical Trajectory Calculations for the Reaction Ne + H2+→ NeH++ H

Can quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2 reaction?

Rate coefficients for the mass extreme isotopologues of the H + H(2) reaction, namely, Mu + H(2), where Mu is muonium, and Heμ + H(2), where Heμ is a He atom in which one of the electrons has been replaced by a negative muon, have been calculated in the 200-1000 K temperature range by means of accurate quantum mechanical (QM) and quasiclassical trajectory (QCT) calculations and compared with th...

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

The H+ + H2 exchange reaction has been studied theoretically by means of a different variety of methods as an exact time independent quantum mechanical, approximate quantum wave packet, statistical quantum, and quasiclassical trajectory approaches. Total and state-to-state reaction probabilities in terms of the collision energy for different values of the total angular momentum obtained with th...

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

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

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...