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Electron correlation effects on the electric properties of fluorinated polyacetylene
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10.1063/1.4729533
/content/aip/journal/jcp/136/23/10.1063/1.4729533
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/23/10.1063/1.4729533

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of a PFHA chain. Highlights the central segment (red line) and end groups (blue dots) of the molecule.

Image of FIG. 2.
FIG. 2.

Evolution of dipole moment per unit cell for PFHA chains obtained with 6-31G(d) basis set using converged HF and MP2 geometries.

Image of FIG. 3.
FIG. 3.

Evolution of static linear polarizability per unit cell for PFHA chains obtained with 6-31G(d) basis set using converged HF and MP2 geometries.

Image of FIG. 4.
FIG. 4.

Evolution of static first hyperpolarizability per unit cells for PFHA chains obtained with 6-31G(d) basis set using converged HF and MP2 geometries.

Image of FIG. 5.
FIG. 5.

Evolution of static second hyperpolarizability per unit cells for PFHA chains obtained with 6-31G(d) basis set using converged HF and MP2 geometries.

Tables

Generic image for table
Table I.

Converged values for the bond lengths (Å) and bond angles (º) of PFHA chains obtained at HF and MP2 levels with the 6-31G(d) basis set.

Generic image for table
Table II.

Longitudinal static linear polarizability (a.u.) and first hyperpolarizability (a.u.) of PFHA chains. The results have been obtained using optimized and converged geometries at the HF level with the 6-31G(d). N is the number of unit cells.

Generic image for table
Table III.

Longitudinal static first hyperpolarizability of PFHA chains obtained at the MP2 level with the 6-31G, 6-31G(d) and 6-31+G(d) basis set. All calculations were done using the converged MP2/6-31G(d) geometry. N is the number of unit cells.

Generic image for table
Table IV.

HF/6-31(d) Mulliken atomic charges (×10−3 e) per unit cell along the chain length for the five longer PFHA chains. The results were obtained with the converged HF geometry.

Generic image for table
Table V.

Ratios between MP2 and HF results for the longitudinal dipole moment (a.u.) and the longitudinal linear polarizability (a.u.) of PFHA chains. All calculations were done with the 6-31G(d) basis set. N is the number of unit cells.

Generic image for table
Table VI.

Ratios between MP2 and HF results for the longitudinal first hyperpolarizability (a.u.) and the longitudinal second hyperpolarizability (a.u.) of PFHA chains. All calculations were done with the 6-31G(d) basis set. N is the number of unit cells.

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/content/aip/journal/jcp/136/23/10.1063/1.4729533
2012-06-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electron correlation effects on the electric properties of fluorinated polyacetylene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/23/10.1063/1.4729533
10.1063/1.4729533
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