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Use of effective core potentials for ab initio calculations on molecular siloxanes and silicates
Author(s) -
Earley Clarke W.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140209
Subject(s) - ab initio , chemistry , basis set , ab initio quantum chemistry methods , disiloxane , computational chemistry , core electron , molecule , bent molecular geometry , valence (chemistry) , atom (system on chip) , molecular physics , atomic physics , electron , density functional theory , physics , quantum mechanics , biochemistry , organic chemistry , computer science , embedded system , catalysis
A series of ab initio electronic structure calculations have been performed on the (H 3 Si) 2 O molecule using a range of basis sets. The accuracy of these calculations was evaluated by comparison with several experimental measurements. These calculations support earlier results indicating that polarization functions on the bridging oxygen atom are usually required to obtain a bent geometry for the Si‐O‐Si linkage in disiloxane. It was found that ab initio calculations utilizing effective core potentials and a double‐ζ valence description augmented with polarization functions (CEP‐31G*) provide results comparable in quality to those obtained using the all‐electron 6‐31G* basis set. To demonstrate the general utility of these effective core potential basis sets for theoretical studies of molecular silicates, calculations were performed on the (HO) 3 SiOSi(OH) 3 molecule. The results obtained are in excellent agreement with previous experimental and ab initio calculations using all‐electron basis sets. © 1993 John Wiley & Sons, Inc.