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Refined theoretical...
Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN
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- Gustafsson, Magnus, 1969 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology,Department of Chemistry and Molecular Biology, University of Gothenburg, 41296 Gothenburg, Sweden
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- Antipov, Sergey V., 1986 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology,Department of Chemistry and Molecular Biology, University of Gothenburg, 41296 Gothenburg, Sweden
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- Franz, Jan, 1973 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology,Department of Chemistry and Molecular Biology, University of Gothenburg, 41296 Gothenburg, Sweden; Mulliken Center for Theoretical Chemistry, University of Bonn, 53115 Bonn, Beringstr. 4-6, Germany
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- Nyman, Gunnar, 1957 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology,Department of Chemistry and Molecular Biology, University of Gothenburg, 41296 Gothenburg, Sweden
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(creator_code:org_t)
- AIP Publishing, 2012
- 2012
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 137:10
- Relaterad länk:
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4750029]
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- correlated molecular calculations
- gaussian-basis sets
- atoms
- collisions
- transitions
- scattering
- argon
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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