Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates
| dc.contributor.author | Sun, Zhigang | |
| dc.contributor.author | Guo, Hua | |
| dc.contributor.author | Zhang, Dong H | |
| dc.date.accessioned | 2011-04-15T16:46:49Z | |
| dc.date.available | 2011-04-15T16:46:49Z | |
| dc.date.issued | 2010 | |
| 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] | |
| dc.description.version | Version of Record | |
| 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. | |
| dc.identifier.issn | 0021-9606 | |
| dc.identifier.uri | ||
| dc.language.iso | en_US | |
| dc.publisher | AIP Publishing | |
| dc.relation.isversionof | 10.1063/1.3328109 | |
| dc.relation.journal | Journal of Chemical Physics | |
| dc.subject | potential-energy surfaces | |
| dc.subject | differential cross-sections | |
| dc.subject | quantum-mechanical calculation | |
| dc.subject | molecular-beam experiments | |
| dc.subject | spin-orbit | |
| dc.subject | reactivity | |
| dc.subject | thermal rate-constant | |
| dc.subject | reaction probabilities | |
| dc.subject | reaction | |
| dc.subject | dynamics | |
| dc.subject | excitation-function | |
| dc.subject | insertion reactions | |
| dc.subject | physics, atomic, molecular & chemical | |
| dc.title | Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates | |
| dc.type | Journal article | |
| duke.date.pubdate | 2010-2-28 | |
| duke.description.issue | 8 | |
| duke.description.volume | 132 | |
| pubs.begin-page | 84112 |