Structure of disiloxane: A semiempirical and Post‐Hartree–Fock study

G. Csonka, Miklós Erdösy, József Réffy

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

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 SiOSi 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 SiOSi bond angle and the SiO 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 SiOSi bond angle, and the atomic charges in hexamethyldisiloxane. © 1994 by John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)925-936
Number of pages12
JournalJournal of Computational Chemistry
Volume15
Issue number9
DOIs
Publication statusPublished - 1994

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Linearization
Angle
Charge
Calculate
Electron correlations
Geometry
Bond length
Charge coupled devices
Electrostatics
Polarization
Inclusion
Electron
Series
disiloxane

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Structure of disiloxane : A semiempirical and Post‐Hartree–Fock study. / Csonka, G.; Erdösy, Miklós; Réffy, József.

In: Journal of Computational Chemistry, Vol. 15, No. 9, 1994, p. 925-936.

Research output: Contribution to journalArticle

Csonka, G. ; Erdösy, Miklós ; Réffy, József. / Structure of disiloxane : A semiempirical and Post‐Hartree–Fock study. In: Journal of Computational Chemistry. 1994 ; Vol. 15, No. 9. pp. 925-936.
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