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Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension

✍ Scribed by Micheal R. Bär; Joachim. Sauer

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
672 KB
Volume
226
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to linearization of this molecule. The following estimates are made: The SiO distance is ( 162.6 f 0.5) pm, the barrier to linearization is smaller than 150 cm-' and the SiOSi angle is larger than 145".

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