Spherical wave close coupling wave packet formalism for gas phase nonreactive atom-diatom collisions

In this paper we discuss the use of the total angular momentum representation in the close coupling-wave packet (CCWP-J) method for solving the time dependent Schrödinger equation for inelastic, nonreactive gas phase atom–diatom collisions. This enables the wave packet propagation for the relative m...

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Bibliographic Details
Published in:The Journal of chemical physics 1987-07, Vol.87 (1), p.339-349
Main Authors: SUN, Y, MOWREY, R. C, KOURI, D. J
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Exact sciences and technology
Physics
Scattering of atoms, molecules and ions
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Summary:In this paper we discuss the use of the total angular momentum representation in the close coupling-wave packet (CCWP-J) method for solving the time dependent Schrödinger equation for inelastic, nonreactive gas phase atom–diatom collisions. This enables the wave packet propagation for the relative motion to be reduced from three dimensions to one. The approach utilizes a close coupling expansion of the wave packet into subpackets labeled by quantum numbers for total angular momentum J, z-component of angular momentum m0, rotor angular momentum j, and orbital angular momentum l. The number of coupled subpackets is less than the number for the plane wave boundary condition CCWP method when J
ISSN:0021-9606
1089-7690
DOI:10.1063/1.453633