Quasiclassical Trajectory Study of the Environmental Reaction O + HO

Quasiclassical trajectory study of the dynamics of the H + N 2 O reaction on a new potential energy surface

Studies of the dynamics of molecular collisions using the quasiclassical trajectory method : the dynamics of the reaction of H + O 2 → O + OH Theses of the Dissertation

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...

A comparative study of the Si+O(2)-->SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods.

The dynamics of the singlet channel of the Si+O(2)-->SiO+O reaction is investigated by means of quasiclassical trajectory (QCT) calculations and two statistical based methods, the statistical quantum method (SQM) and a semiclassical version of phase space theory (PST). The dynamics calculations have been performed on the ground (1)A(') potential energy surface of Dayou and Spielfiedel [J. Chem....

A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy.

A full dimensional quasiclassical trajectory study of the OH+SO reaction is presented with the aim of investigating the role of the reactants rotational energy in the reactivity. Different energetic combinations with one and both reactants rotationally excited are studied. A passive method is used to correct zero-point-energy leakage in the classical calculations. The reactive cross sections, f...