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

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.

Publisher

American Chemical Society

Publication Date

7-1-2011

Publication Title

Journal of Physical Chemistry A

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1021/jp203575r

Language

English

Format

text

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