Naslov
A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H

Autori
Cvitaš, Marko Tomislav ; Althorpe, S.C.

Izvornik
The Journal of chemical physics (0021-9606) 139 (2013); 064307, 13

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

Ključne riječi
discrete variable representation ; independent wavepacket-schrodinger ; lippmann-schwinger equations ; differential cross-sections ; coupled quantum dynamics ; wave-packet method ; AB plus CD ; reaction probabilities ; derivation ; molecules

Sažetak
We extend a recently developed wave packet method for computing the state-to-state quantum dynamics of AB + CD -> ABC + D reactions [M. T. Cvitas and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] to include the Chebyshev propagator. The method uses the further partitioned approach to reactant- product decoupling, which uses artificial decoupling potentials to partition the coordinate space of the reaction into separate reactant, product, and transition-state regions. Separate coordinates and basis sets can then be used that are best adapted to each region. We derive improved Chebyshev partitioning formulas which include Mandelshtam-and-Taylor-type decoupling potentials, and which are essential for the non- unitary discrete variable representations that must be used in 4-atom reactive scattering calculations. Numerical tests on the fully dimensional OH + H-2 -> H2O + H reaction for J = 0 show that the new version of the method is as efficient as the previously developed split- operator version. The advantages of the Chebyshev propagator (most notably the ease of parallelization for J > 0) can now be fully exploited in state-to-state reactive scattering calculations on 4-atom reactions.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA