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Persistent URL http://purl.org/net/epubs/work/36424
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Record Id 36424
Title State-to-state reactive differential cross sections for the H + H2 -> H2 + H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DiffRealWave.
Abstract State-to-state differential cross sections have b een calculated for the hydrogen exchange reaction, H + H2 H2 + H, using five different high quality p otential energy surfaces with the ob jective of examining the sensitivity of these detailed cross sections to the underlying p otential energy surfaces. The calculations were p erformed using a new parallel computer co de, DiffRealWave. The co de is based on the real wavepacket approach of Gray and Balint-Kurti. The calculations are parallelised over the helicity quantum numb er, , (i.e. the quantum numb er for the b o dy-fixed z comp onent of the total angular momentum) and wavepackets for each J, set are assigned to different pro cessors, similar in spirit to the Coriolis-coupled pro cessors approach of Goldfield and Gray. Calculations for J = 0 - 24 have b een p erformed to obtain converged state-to-state differential cross sections in the energy range from 0.4 eV to 1.2 eV. The calculations employ five different p otential energy surfaces, the BKMP2 surface and a hierarchical family of four new ab initio surfaces (S. L. Mielke, B. C. Garrett, and K. A. Peterson, J. Chem. Phys. 116, 4142 (2002)). This family of four surfaces has b een calculated using 3 different hierarchical sets of basis functions and also an extrap olation to the complete basis set limit, the so called CCI surface. The CCI surface is the most accurate surface for the H 3 system rep orted to date. Our calculations of differential cross sections are the first to b e rep orted for the A2, A3, A4 and CCI surfaces. They show that there are some small differences in the cross sections obtained from the five different surfaces, particularly at higher energies. The calculations also show that the BKMP2 p erforms well and gives cross sections in very go o d agreement with the results from the CCI surface, displaying only small divergences at higher energies.
Organisation CCLRC , ESC , ESC-GTG
Keywords Chemistry , real wave packet , differential cross section , atom-molecule reaction
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Language English (EN)
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Journal Article J Phys Chem 125, no. 16 (2006): 164303. doi:10.1063/1.2358350 final.pdf 2006