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Force field development for poly(dimethylsilylenemethylene) with the aid of ab initio calculations
- Source :
- Journal of Physical Chemistry B. August 3, 2006, Vol. 110 Issue 30, 14929-14938
- Publication Year :
- 2006
-
Abstract
- The molecular geometries, conformational energies, and zero-point energies of di(trimethylsilylene)methylene are obtained from high-level quantum chemistry calculations. Molecular mechanics and Monte Carlo calculations for isolated polymer chains together with molecular dynamics runs for the modeled dimer have provided excellent results in terms of conformational and thermodynamic properties.
Details
- Language :
- English
- ISSN :
- 15206106
- Volume :
- 110
- Issue :
- 30
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry B
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.151173768