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Article Dans Une Revue Molecular Physics Année : 2010

H2NSi radical: structures, isomerization pathways and electronic states characterization

Résumé

Using state-of-the-art theoretical methods, the stable isomers of H2NSi which are relevant for astrophysics, astrochemistry and ammonia silicon surface chemistry, were investigated. These computations are performed using configuration interaction ab initio methods and the aug-cc-pVQZ and cc-pVQZ basis sets. Calculations confirm the existence of three stable isomers: H2NSi, trans-HSiNH and H2SiN. The intramolecular isomerization and the H-abstraction reaction pathways on the lowest doublet potential energy surfaces are given. Insight into the pattern of the lowest doublet and quartet electronic states of these molecular species are also presented.
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hal-00766192 , version 1 (17-12-2012)

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M. Hochlaf, Gilberte Chambaud, M.-L. Senent. H2NSi radical: structures, isomerization pathways and electronic states characterization. Molecular Physics, 2010, 108 (10), pp.1277-1284. ⟨10.1080/00268971003660163⟩. ⟨hal-00766192⟩
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