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Article type: Research Article
Authors: Kerkines, Ioannis S.K.* | Nicolaides, Cleanthes A.*
Affiliations: Theoretical and Physical Chemistry Institute, National Hellenic Research, Athens 11635, Greece
Correspondence: [*] Corresponding author: Ioannis S.K. Kerkines, Cleanthes A. Nicolaides, Theoretical and Physical Chemistry Institute, National Hellenic Research, Foundation, 48 Vasileos Constantinou Avenue, Athens 11635, Greece. E-mail:[email protected]
Abstract: Following theoretical analysis and systematic computational results that were published from this institute in the early 1990s concerning the formation and stability of non-classical hydrogen complexes (NCHC) for light, non-transition-metal compounds, we predict the existence of a silicon-containing NCHC, namely Si2F3(μ2-H2). High-level correlated coupled cluster calculations using basis sets up to quadruple-ζ quality pinpoint that Si2F3(μ2-H2) is stable towards dissociation to Si2F3 + H2 by 3.7 kcal/mol. An energy barrier of comparable size is found to separate the NCHC from the more stable dihydride isomer, an oxidation addition product.
Keywords: Silicon-based non-classical hydrogen complex, reaction potential energy surface, coupled cluster calculations
DOI: 10.3233/JCM-160692
Journal: Journal of Computational Methods in Sciences and Engineering, vol. 16, no. 4, pp. 801-805, 2016
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