A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li(2S) + H -> LiH+(X 2Σ+) + γ as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10–4–5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.

Testing wavepacket dynamics in computing radiative association cross sections / R. Martinazzo, G. F. Tantardini. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 122:9(2005 Mar 01), pp. 094109.094109/1-094109.094109/9.

Testing wavepacket dynamics in computing radiative association cross sections

R. Martinazzo
Primo
;
G. F. Tantardini
Ultimo
2005-03-01

Abstract

A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li(2S) + H -> LiH+(X 2Σ+) + γ as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10–4–5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.
Settore CHIM/02 - Chimica Fisica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/13775
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