Ab initio study of the molecular structure and potential energy surface of disiloxane
Authors:
- Jacek Koput
Abstract
The molecular structure of disiloxane, SiH3OSiH3, has been investigated in quantum-mechanical ab initio calculations at the SCF and CPF levels. The energy of disiloxane was calculated as a function of coordinates of the three large-amplitude motions: the SiOSi bending and internal rotations of the silyl groups. The geometrical parameters were optimized at both SCF and CPF levels; the optimum geometries were determined for several values of coordinates of the large-amplitude motions. The harmonic force field and frequencies of small-amplitude vibrations were calculated at the SCF level as functions of coordinates of the large-amplitude motions. As a result, the equilibrium and effective, including some effects of the small-amplitude vibrations, potential energy surfaces of the large-amplitude motions were determined. At the SCF level, the SiOSi skeleton was found to have a linear equilibrium geometry. At the CPF level, the SiOSi skeleton was found to be bent at equilibrium; the calculated equilibrium SiOSi angle is 152° and the barrier to linearity of the SiOSi skeleton is 83 cm-1, both values being in good agreement with experimental data and consistent with the quasi-symmetric top model of the disiloxane molecule. © 1990.
- Record ID
- UAM82dcac9d2b034423b408ca790bb1e35c
- Author
- Journal series
- Chemical Physics, ISSN 0301-0104
- Issue year
- 1990
- Vol
- 148
- Pages
- 299-308
- ASJC Classification
- ;
- DOI
- DOI:10.1016/0301-0104(90)89025-L Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 25; = 32; : 1999 = 0.896; : 2006 (2 years) = 1.984 - 2007 (5 years) =1.856
- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAM82dcac9d2b034423b408ca790bb1e35c/
- URN
urn:amu-prod:UAM82dcac9d2b034423b408ca790bb1e35c
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.