First-principles dynamics treatment of light emission in collisions between alkali-metal atoms and noble-gas atoms at 10 keV

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Alexander B. Pacheco, Andrés Reyes, and David A. Micha
Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611-8435, USA

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Received 7 September 2006; published 20 December 2006; publisher error corrected 22 December 2006

Collision-inducedlight emission during the interaction of an alkali-metal atom anda noble-gas atom is treated within a first-principles, or direct,dynamics approach that calculates a time-dependent electric dipole for thewhole system, and spectral emission cross sections from its Fouriertransform. These cross sections are very sensitive to excited diatomicpotentials and a source of information on their shape. Thecoupling between electronic transitions and nuclear motions is treated withatomic pseudopotentials and an electronic density matrix coupled to trajectoriesfor the nuclei. A recently implemented pseudopotential parametrization scheme isused here for the ground and excited states of theLiHe system, and to calculate state-to-state dipole moments. To verifythe accuracy of our new parameters, we recalculate the integralcross sections for the LiHe system in the keV energyregime and obtain agreement with other results from theory andexperiment. We further present results for the emission spectrum from10 keV Li(2s)+He collisions, and compare them to experimental values availablein the region of light emitted at 300–900 nm.

URL:	http://link.aps.org/doi/10.1103/PhysRevA.74.062714
DOI:	10.1103/PhysRevA.74.062714
PACS:	34.50.-s 34.50.-s Scattering of atoms and molecules YEAR: 2006
KEYWORDS:	lithium, helium neutral atoms, atom-atom collisions, atom-photon collisions, ab initio calculations, atomic moments, electric moments, luminescence, excited states, pseudopotential methods, ground states

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Erratum

Publisher's Note: First-principles dynamics treatment of light emission in collisions between alkali-metal atoms and noble-gas atoms at 10 keV [Phys. Rev. A 74, 062714 (2006)]
Alexander B. Pacheco, Andrés Reyes, and David A. Micha
Phys. Rev. A 74, 069904 (E) (2006)