| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5380997 | Chemical Physics Letters | 2014 | 6 Pages |
Abstract
- Energies of internal rotation of functional groups are calculated theoretically.
- The energies are analyzed by Fourier-series expansions.
- Rotation around bonds without lone pairs are described with one term Fourier-series.
- Two/three terms are needed in the series if the atoms in the bond have lone pairs.
- The Fourier series can reproduce the potential energy curves within 1Â kJ/mol.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Anita Rágyanszki, Attila Surányi, Imre G. Csizmadia, András Kelemen, Svend J. Knak Jensen, Selma Yarligan Uysal, Béla Viskolcz,