Semiexperimental Equilibrium Structure For Cis,trans-1,4-difluorobutadiene By The Mixed Estimation Method

Title:
Semiexperimental Equilibrium Structure For Cis,trans-1,4-difluorobutadiene By The Mixed Estimation Method
Authors:
Demaison, Jean; Craig, Norman C.
Abstract:
The available experimental rotational constants of cis,trans-1,4-difluorobutadiene do not permit a determination of a complete structure. However, this problem, rather frequent in finding structures, may be solved by the mixed estimation method. The experimental ground state rotational constants are corrected for the rovibrational contribution calculated from an ab initio force field. These semiexperimental data are supplemented by structural parameters from ab initio calculations and a weighted least-squares fit allows us to obtain a reasonable structure. The accuracy of the fitted parameters is checked by optimizing a structure at the coupled cluster level. A good agreement is found between the two methods, validating our procedure.
Citation:
Demaison, Jean F., and Norman C. Craig. 2011. "Semiexperimental Equilibrium Structure For Cis,trans-1,4-difluorobutadiene By The Mixed Estimation Method." Journal Of Physical Chemistry A 115(27): 8049-8054.
Publisher:
American Chemical Society
DATE ISSUED:
2011-07
Department:
Chemistry
Type:
article
PUBLISHED VERSION:
10.1021/jp203575r
PERMANENT LINK:
http://hdl.handle.net/11282/310124

Full metadata record

DC FieldValue Language
dc.contributor.authorDemaison, Jeanen_US
dc.contributor.authorCraig, Norman C.en_US
dc.date.accessioned2013-12-23T16:25:57Z-
dc.date.available2013-12-23T16:25:57Z-
dc.date.issued2011-07en
dc.identifier.citationDemaison, Jean F., and Norman C. Craig. 2011. "Semiexperimental Equilibrium Structure For Cis,trans-1,4-difluorobutadiene By The Mixed Estimation Method." Journal Of Physical Chemistry A 115(27): 8049-8054.en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/11282/310124-
dc.description.abstractThe available experimental rotational constants of cis,trans-1,4-difluorobutadiene do not permit a determination of a complete structure. However, this problem, rather frequent in finding structures, may be solved by the mixed estimation method. The experimental ground state rotational constants are corrected for the rovibrational contribution calculated from an ab initio force field. These semiexperimental data are supplemented by structural parameters from ab initio calculations and a weighted least-squares fit allows us to obtain a reasonable structure. The accuracy of the fitted parameters is checked by optimizing a structure at the coupled cluster level. A good agreement is found between the two methods, validating our procedure.en_US
dc.publisherAmerican Chemical Societyen_US
dc.identifier.doi10.1021/jp203575r-
dc.subject.departmentChemistryen_US
dc.titleSemiexperimental Equilibrium Structure For Cis,trans-1,4-difluorobutadiene By The Mixed Estimation Methoden_US
dc.typearticleen_US
dc.identifier.journalJournal Of Physical Chemistry Aen_US
dc.identifier.volume115en_US
dc.identifier.issue27en_US
dc.identifier.startpage8049en_US
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