Ab Initio Coupled Cluster Determination Of The Equilibrium Structures Of Cis- And Trans-1,2-difluoroethylene And 1,1-difluoroethylene
Abstract
The equilibrium structures of cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene, C(2)H(2)F(2), have been determined with high-level coupled cluster techniques combined with large basis sets, explicit consideration of core/valence, and scalar relativistic and higher order correlation effects. Excellent agreement was found with new semiexperimental structures, increasing the level of confidence in both approaches. Differences in bond lengths among ethylene and the fluoroethylenes are discussed.
Repository Citation
Feller, David, Norman C. Craig, Peter Groner, and Donald C. McKean. 2011. "Ab Initio Coupled Cluster Determination Of The Equilibrium Structures Of Cis- And Trans-1,2-difluoroethylene And 1,1-difluoroethylene." Journal Of Physical Chemistry A 115(1): 94-98.
Publisher
American Chemical Society
Publication Date
1-1-2011
Publication Title
Journal of Physical Chemistry A
Department
Chemistry and Biochemistry
Document Type
Article
DOI
https://dx.doi.org/10.1021/jp109584k
Language
English
Format
text
