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À propos de : Computational Thermochemistry of Medium-Sized Silicon Hydrides        

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  • Computational Thermochemistry of Medium-Sized Silicon Hydrides
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  • Standard enthalpies ΔfH298,entropies S298, and Gibbs functions of formationΔfG298 for a large numberofsilicon hydrides containing one to five Si atoms have been calculated.The choice of compounds includescyclic and acyclic silanes, silyl radicals, silylenes, disilenes, andcyclic diradicals. The thermodynamic functionswere calculated using an empirically corrected ab initioscheme. The electronic energies were obtained withmulticonfiguration reference averaged coupled-pair functional (ACPF)wave functions. Two different basissets were employed to demonstrate the validity of the correctionscheme. The computed data are comparedwith experimental and theoretical data from other laboratories.Increment rules and substituent effects arepresented and various reaction enthalpies are tabulated and discussed.The performance of the correctionscheme and potential pitfalls in its general applicability arediscussed.
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