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J Chem Phys. 2010 Feb 28;132(8):084112. doi: 10.1063/1.3328109.

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates.

Author information

1
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.

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.

PMID:
20192295
DOI:
10.1063/1.3328109

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