Angle‐velocity contour maps for the H+D2→HD+D reaction from quasiclassical trajectory calculations

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

Quasiclassical Trajectory Study of the Environmental Reaction O + HO

We report a detailed dynamics and kinetics study of the title reaction over the range of translational energies 0.418 e Etr/kJ mol-1 e 62.760 by employing the quasiclassical trajectory method and a recently reported double many-body expansion potential energy surface for ground-state HO3. A comparison of the calculated thermal rate constants with the available experimental results is also prese...

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namely, Mu + H(2), where Mu is muonium, and Heμ + H(2), where Heμ is a He atom in which one of the electrons has been replaced by a negative muon, have been calculated in the 200-1000 K temperature range by means of accurate quantum mechanical (QM) and quasiclassical trajectory (QCT)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

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...

Quasiclassical Calculations in Beam Dynamics

We present some applications of general harmonic/wavelet analysis approach (generalized coherent states, wavelet packets) to numerical/analytical calculations in (nonlinear) quasiclassical/quantum beam dynamics problems. (Naive) deformation quantization, multiresolution representations and Wigner transform are the key points.