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Dynamics of electronic excitation in collisions of alkali atoms with noble-gas atoms using atomic core potentials
The electronic excitation of the valence electron of alkali atoms in collisions with noble gas atoms has been studied with a procedure that combines l-dependent pseudopotentials including two and thre...
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The main features of the ultraviolet spectrum of acrolein have been studied by a multireference perturbative treatment and by a time dependent density functional approach. The valence and Rydberg tran...

Dynamics of spin–orbit recoupling in collisions of alkali atoms with noble-gas atoms using atomic core potentials

J. Chem. Phys. 119, 12316 (2003); doi:10.1063/1.1625917

Issue Date: 15 December 2003

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A. Reyes and D. A. Micha
Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611-8435
Spin–orbit recoupling in alkali-rare-gas atom colliding pairs is developed within a first principles description of the quantum dynamics introducing l-dependent pseudopotentials and including two and three-body polarization terms and the spin–orbit interatomic potential. The treatment combines an eikonal (or short wavelength) approximation for the nuclear motion and time-dependent molecular orbitals to provide interatomic potentials, their nonadiabatic couplings, and state populations during interactions. The time evolution of recoupling of angular momenta in alkali-rare-gas atom thermal collisions is described and computational aspects of spin–orbit coupling in terms of pseudopotentials are presented. Results for potentials arising from the spin–orbit splitting of the 2P states of Li and Na are presented along with cross sections for fine-structure transitions at 400 K and 450 K. The agreement with experiment and other theories is very good. ©2003 American Institute of Physics.
History: Received 13 May 2003; accepted 23 September 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/12316/1
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EDITORIALLY RELATED

  1. Dynamics of electronic excitation in collisions of alkali atoms with noble-gas atoms using atomic core potentials
    A. Reyes et al.
    J. Chem. Phys. 119, 12308 (2003)

KEYWORDS and PACS

Keywords
PACS
  • 34.50.-s
    Scattering of atoms and molecules
  • 32.10.Fn
    Atomic fine and hyperfine structure
  • YEAR: 2003

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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