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

Potential energy surfaces and quasiclassical trajectory study of the O + H2(+)→ OH(+) + H, OH + H(+) proton and hydrogen atom transfer reactions and isotopic variants (D2(+), HD(+)).

The rate constants (k; T: 200-900 K) and cross-sections (σ; Ecol: 0.010-0.50 eV) of the O + H2(+)→ OH(+) + H (1), OH + H(+) (2) reactions, which occur on the ground (1(2)A'') and first excited (1(2)A') potential energy surfaces (PESs), respectively, were investigated for the first time, considering also the rate constants for D2(+) and HD(+). Ab initio multireference configuration interaction c...

Effects of the rotational excitation of D2 and of the potential energy surface on the H+ + D2 --> HD + D+ reaction.

The H(+) + D(2) --> HD + D(+) reaction has been theoretically investigated by means of an exact quantum mechanical approach, a quasiclassical trajectory method, and two statistical methods based in the propagation of either wave functions or trajectories. The study addresses the possible changes on the overall dynamics of the title reaction when the D(2) diatom is rotationally excited to its v ...

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...

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

Influence of rotation and isotope effects on the dynamics of the N((2)D)+H(2) reactive system and of its deuterated variants.

Integral cross sections and thermal rate constants have been calculated for the N((2)D)+H(2) reaction and its isotopic variants N((2)D)+D(2) and the two-channel N((2)D)+HD by means of quasiclassical trajectory and statistical quantum-mechanical model methods on the latest ab initio potential-energy surface [T.-S. Ho et al., J. Chem. Phys. 119, 3063 (2003)]. The effect of rotational excitation o...