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Structure of disiloxane: A semiempirical and Post‐Hartree–Fock study
Author(s) -
Csonka Gábor I.,
Erdösy Miklós,
Réffy József
Publication year - 1994
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.540150903
Subject(s) - disiloxane , chemistry , basis set , molecular geometry , gaussian orbital , bond length , ab initio , computational chemistry , electronic correlation , mulliken population analysis , linearization , energy minimization , molecular physics , atomic physics , molecule , quantum mechanics , physics , density functional theory , nonlinear system , biochemistry , organic chemistry , catalysis
The semiempirical (MNDO, AM1, and PM3) and ab initio predicted structure of disiloxane is studied with a series of basis sets and inclusion of electron correlation at MP2, MP3, MP4, CCD, CCSD, and CCSD(T) levels. The calculated molecular geometry and barrier to linearization of the SiOSi bond angle are compared with previous theoretical and experimental values. Our results show that the calculated barrier to linearization is very sensitive to the number of polarization functions in the basis set. We also investigate the coupling between the SiOSi bond angle and the SiO bond length and calculate the Mulliken and electrostatic potential‐derived charges. For comparison purposes we also calculate the molecular geometry, the barrier to linearization of the SiOSi bond angle, and the atomic charges in hexamethyldisiloxane. © 1994 by John Wiley & Sons, Inc.