Ab Initio Coupled Cluster Determination Of The Equilibrium Structures Of Cis- And Trans-1,2-difluoroethylene And 1,1-difluoroethylene

Title:
Ab Initio Coupled Cluster Determination Of The Equilibrium Structures Of Cis- And Trans-1,2-difluoroethylene And 1,1-difluoroethylene
Authors:
Feller, David; Craig, Norman C.; Groner, Peter; McKean, Donald C.
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.
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
DATE ISSUED:
2011-01
Department:
Chemistry
Type:
article
PUBLISHED VERSION:
10.1021/jp109584k
PERMANENT LINK:
http://hdl.handle.net/11282/310101

Full metadata record

DC FieldValue Language
dc.contributor.authorFeller, Daviden_US
dc.contributor.authorCraig, Norman C.en_US
dc.contributor.authorGroner, Peteren_US
dc.contributor.authorMcKean, Donald C.en_US
dc.date.accessioned2013-12-23T16:25:20Z-
dc.date.available2013-12-23T16:25:20Z-
dc.date.issued2011-01en
dc.identifier.citationFeller, 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.en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/11282/310101-
dc.description.abstractThe 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.en_US
dc.publisherAmerican Chemical Societyen_US
dc.identifier.doi10.1021/jp109584k-
dc.subject.departmentChemistryen_US
dc.titleAb Initio Coupled Cluster Determination Of The Equilibrium Structures Of Cis- And Trans-1,2-difluoroethylene And 1,1-difluoroethyleneen_US
dc.typearticleen_US
dc.identifier.journalJournal Of Physical Chemistry Aen_US
dc.identifier.volume115en_US
dc.identifier.issue1en_US
dc.identifier.startpage94en_US
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