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Structure and properties of disiloxane: An ab initio and post‐Hartree–Fock study
Author(s) -
Al Derzi Afaf R.,
Gregušová Adriana,
Runge Keith,
Bartlett Rodney J.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21720
Subject(s) - disiloxane , ab initio , chemistry , computational chemistry , linearization , triatomic molecule , hartree–fock method , molecule , atomic physics , molecular physics , physics , quantum mechanics , organic chemistry , nonlinear system , catalysis
As a prototype of the SiOSi bonding region for silica modeling, especially the highly flexible SiOSi angle deformation, we studied the structure of disiloxane (H 3 SiOSiH 3 ), with ab initio calculations on the SCF, MBPT (2), CCSD, and CCSD(T) levels of theory. 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 the molecule. The following structure and energy parameters are the results of CCSD(T)‐fc/cc‐pVTZ calculations: SiO distance is 1.645Å, the SiOSi angle 145.3°, and the barrier to linearization 0.48 kcal/mol. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
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