Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN

Magnus Gustafsson; Sergey Antipov; Jan Franz; Gunnar Nyman

doi:10.1063/1.4750029

Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN

Abstract

Radiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory at high energies. The high energy cross section is overestimated if conventional semiclassical theory is used. The modified semiclassical theory should be valid in general for radiative association transitions from an upper to a lower electronic state. We also implement a quantum dynamical optical potential method with the same type of modification. The rate coefficient is calculated using Breit–Wigner theory and the modified semiclassical formula for the resonance and direct contributions, respectively, for temperatures from 10 K to 20 000 K. A rapid decrease in the rate constant for formation of ground state SiN is observed above 2000 K which was not seen previously.

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Authors (4)

Magnus Gustafsson
- University of Gothenburg Department of Chemistry and Molecular Biology
Sergey Antipov
- University of Gothenburg Department of Chemistry and Molecular Biology
Jan Franz dr hab.
- University of Bonn Mulliken Center for Theoretical Chemistry
Gunnar Nyman
- University of Gothenburg Department of Chemistry and Molecular Biology

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DOI:: Digital Object Identifier (open in new tab) 10.1063/1.4750029
License: Copyright (2012 AIP Publishing)

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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: JOURNAL OF CHEMICAL PHYSICS no. 137, edition 10, pages 1 - 8,
ISSN: 0021-9606
Language:: English
Publication year:: 2012
Bibliographic description:: Gustafsson M., Antipov S., Franz J., Nyman G.: Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN// JOURNAL OF CHEMICAL PHYSICS. -Vol. 137, iss. 10 (2012), s.1-8
DOI:: Digital Object Identifier (open in new tab) 10.1063/1.4750029
Verified by:: Gdańsk University of Technology