A new application of the interaction picture to calculate reactive scattering matrix elements

Citation
Mj. Maclachlan et De. Weeks, A new application of the interaction picture to calculate reactive scattering matrix elements, J PHYS CH A, 102(47), 1999, pp. 9489-9493
Citations number
37
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
102
Issue
47
Year of publication
1999
Pages
9489 - 9493
Database
ISI
SICI code
1089-5639(19991119)102:47<9489:ANAOTI>2.0.ZU;2-K
Abstract
The interaction picture is used together with the channel-packet method in a new time-dependent approach to compute reactive scattering matrix element s. The channel-packet method employs the correlation function between two M oller states to compute scattering matrix elements. The interaction picture reduces wavepacket spreading when computing the Moller states. The details of this new approach are illustrated using a simple one-dimensional exampl e where the size of the grid required for computing the Mailer state in the interaction picture is reduced by a factor of 2 when compared with require d grid size in the Schrodinger picture.