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Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)
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2017 (engelsk)Inngår i: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1143, s. 8-19Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

A benchmark study of Bond Dissociation Energies (BDEs) of various chemical bonds is carried out by Density Functional theory (DFT) method. The aim of the present research study was to find out the best suited functional and basis set to calculate BDEs of selected bonds of silicon with halogens (F, Cl, Br), N, H, C and O. Six different functionals (CAM/B3LYP, B3LYP, B3PW91, PBEPBE, TPSSTPSS) were applied on 36 molecules of different nature. Furthermore, six different basis sets 3-21G, aug-cc-pVTZ, 6-31G, aug-cc-pVDZ, DGDZVP and DGDZVP2 were also applied on these molecules with the best suited functional CAM/B3LYP. After rigorous effort it can be safely said that the best basis set for calculating BDEs for Si H, Si-C, Si-N bonds using CAM-B3LYP functional is 3-21G and for Si-halogens,aug-cc-pVTZ was found to be best basis set.

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Elsevier, 2017. Vol. 1143, s. 8-19
Emneord [en]
Bond dissociation energy, DFT, Benchmarking, Si-X, Geometry optimization
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Identifikatorer
URN: urn:nbn:se:umu:diva-137603DOI: 10.1016/j.molstruc.2017.04.066ISI: 000403122700002OAI: oai:DiVA.org:umu-137603DiVA, id: diva2:1121341
Tilgjengelig fra: 2017-07-10 Laget: 2017-07-10 Sist oppdatert: 2018-06-09bibliografisk kontrollert

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