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Density functional study of the equilibrium geometry and Si-O-Si potential energy curve of disiloxane

✍ Scribed by Gábor I. Csonka; József Réffy

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
645 KB
Volume
229
Category
Article
ISSN
0009-2614

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✦ Synopsis

Calculations of the barrier to linearization of disiloxane using various methods (HF. MP2, CCSD(T) and DFT) with doublezeta and triple-zeta basis sets plus a single d-set yield very low or no barrier. The CCSD(T) results calculated with triple-zeta basis sets plus a single d-set is in agreement with recent experimental results (0.30 kcal/mol). However, the same methods produce a higherbarrier ( = 1.4 kcal/mol) using a more expanded basis set. The results calculated with various density functional methods show a similar basis set dependence. The inclusion of the f functions into the basis lowers the barrier. The barrier calculated using the combination of Becke and Perdew {B-P86) functionals is in good agreement with coupled cluster results. The coefGcients of a polynomial interpolation for the correlation energy as a function of the Si-0-Si bond angle are also given.

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