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dc.contributor.author Sun, Zhigang en_US
dc.date.accessioned 2011-04-15T16:46:49Z
dc.date.available 2011-04-15T16:46:49Z
dc.date.issued 2010 en_US
dc.identifier.citation Sun,Zhigang;Guo,Hua;Zhang,Dong H.. 2010. Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates. Journal of Chemical Physics 132(8): 84112-84112. en_US
dc.identifier.issn 0021-9606 en_US
dc.identifier.uri http://hdl.handle.net/10161/3363
dc.description.abstract The S-matrix for a scattering system provides the most detailed information about the dynamics. In this work, we discuss the calculation of S-matrix elements for the A+BC -> AB+C, AC+B type reaction. Two methods for extracting S-matrix elements from a single wave packet in reactant Jacobi coordinates are reviewed and compared. Both methods are capable of extracting the state-to-state attributes for both product channels from a single wave packet propagation. It is shown through the examples of H+HD, Cl+H-2, and H+HCl reactions that such reactant coordinate based methods are easy to implement, numerically efficient, and accurate. Additional efficiency can be gained by the use of a L-shaped grid with two-dimensional fast Fourier transform. (C) 2010 American Institute of Physics. [doi:10.1063/1.3328109] en_US
dc.language.iso en_US en_US
dc.publisher AMER INST PHYSICS en_US
dc.relation.isversionof doi:10.1063/1.3328109 en_US
dc.subject potential-energy surfaces en_US
dc.subject differential cross-sections en_US
dc.subject quantum-mechanical calculation en_US
dc.subject molecular-beam experiments en_US
dc.subject spin-orbit en_US
dc.subject reactivity en_US
dc.subject thermal rate-constant en_US
dc.subject reaction probabilities en_US
dc.subject reaction en_US
dc.subject dynamics en_US
dc.subject excitation-function en_US
dc.subject insertion reactions en_US
dc.subject physics, atomic, molecular & chemical en_US
dc.title Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates en_US
dc.type Article en_US
dc.description.version Version of Record en_US
duke.date.pubdate 2010-2-28 en_US
duke.description.endpage 84112 en_US
duke.description.issue 8 en_US
duke.description.startpage 84112 en_US
duke.description.volume 132 en_US
dc.relation.journal Journal of Chemical Physics en_US

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