1. Density and binding forces: Rotational barrier of ethane.
- Author
-
Rico, J. Fernández, López, R., Ramírez, Ema, and Ramírez, G.
- Subjects
DENSITY ,ELECTRONS ,CELL nuclei ,ATOMS - Abstract
The possibility of extending the relationships between density, binding forces, and bonding energies to fine chemical effects is tested taking as an example the rotational barrier of ethane. Electron densities that reasonably fulfill the electrostatic theorem were obtained for several conformations using a Slater basis set. The analysis of these densities shows that the barrier is due to the internal forces acting on the H nuclei. Out of the staggered and eclipsed conformations, the clouds of the hydrogen atoms have a nonskeletal distortion that pull their nuclei toward the staggered conformation. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Published
- 2003
- Full Text
- View/download PDF