화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.1, 94-98, 2011
Ab Initio Coupled Cluster Determination of the Equilibrium Structures of cis- and trans-1,2-Difluoroethylene and 1,1-Difluoroethylene
The equilibrium structures of cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene, C2H2F2, 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.