Naslov
State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H-2 -> H2O + H (J=0)

Autori
Cvitaš, Marko Tomislav ; Althorpe S.C.

Izvornik
The Journal of chemical physics (0021-9606) 134 (2011); 024309, 21

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
DISCRETE VARIABLE REPRESENTATION ; DEPENDENT SCHRODINGER-EQUATION ; WAVE-PACKET METHOD ; INDEPENDENT WAVEPACKET-SCHRODINGER ; LIPPMANN-SCHWINGER EQUATIONS ; HYDROGEN-EXCHANGE REACTION ; POTENTIAL-ENERGY SURFACES ; AB PLUS CD ; REACTION PROBABILITIES ; CROSS-SECTIONS

Sažetak
We extend to full dimensionality a recently developed wave packet method [M. T. Cvitas and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD -> ABC + D reactions and also increase the computational efficiency of the method. This is done by introducing a new set of product coordinates, by applying the Crank-Nicholson approximation to the angular kinetic energy part of the split-operator propagator and by using a symmetry-adapted basis-to-grid transformation to evaluate integrals over the potential energy surface. The newly extended method is tested on the benchmark OH + H-2. H2O + H reaction, where it allows us to obtain accurately converged state-to- state reaction probabilities (on the Wu-Schatz- Fang-Lendvay-Harding potential energy surface) with modest computational effort. These methodological advances will make possible efficient calculations of state-to-state differential cross sections on this system in the near future.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA