Sun, ZhigangGuo, HuaZhang, Dong H2011-04-152011-04-152010Sun,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): 84112-84112.0021-9606https://hdl.handle.net/10161/3363The 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-USpotential-energy surfacesdifferential cross-sectionsquantum-mechanical calculationmolecular-beam experimentsspin-orbitreactivitythermal rate-constantreaction probabilitiesreactiondynamicsexcitation-functioninsertion reactionsphysics, atomic, molecular & chemicalJournal article