title: Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates.
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.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023 Dalian, People's Republic of China.
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Sun
authors.forename: Hua
authors.initials: H
authors.lastname: Guo
authors.forename: Dong H
authors.initials: DH
authors.lastname: Zhang