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Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
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10.1063/1.2715573
/content/aip/journal/jcp/126/14/10.1063/1.2715573
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/14/10.1063/1.2715573

Figures

Image of FIG. 1.
FIG. 1.

Representation of the compounds investigated here. PA stands for polyacetylene, PMI for polymethineimine (all-trans conformer shown), PPh for polyphosphazene, AQ for anthraquinone, and the CYA-X are the several cyanine dyes considered.

Image of FIG. 2.
FIG. 2.

Evolution with chain length of the BLA of all-trans polyacetylene.

Image of FIG. 3.
FIG. 3.

Evolution with chain length of the BLA of all-trans polymethineimine.

Image of FIG. 4.
FIG. 4.

Evolution with chain length of the BLA of gliding-plane polymethineimine.

Image of FIG. 5.
FIG. 5.

Static longitudinal polarizability per unit cell for polyphosphazene chains.

Image of FIG. 6.
FIG. 6.

Static longitudinal polarizability per unit cell for polymethineimine chains.

Image of FIG. 7.
FIG. 7.

Comparison between theoretical and experimental (in nm) for substituted AQ dyes. The central line indicates a perfect theory/experiment match.

Tables

Generic image for table
Table I.

BLA in the central unit cell of all-trans polyacetylene chains. The KLI and ADSIC calculations use a DZP basis set (see Ref. 27). All results are given in Å. is the number of unit cells, i.e., the number of units (Fig. 1).

Generic image for table
Table II.

BLA of PMI chains in the all-trans conformation. All values are in Å and have been computed with the basis set.

Generic image for table
Table III.

Comparison between the BLA obtained for PMI in the gliding-plane conformation. All values are in Å. The basis set is used but for ADSIC (DZP basis set).

Generic image for table
Table IV.

Longitudinal static dipole polarizability of increasingly long trans-cis polyphoshphazene oligomers. All values are in a.u. and have been computed with the basis set on the geometry. A description of the geometries can be found in Ref. 75.

Generic image for table
Table V.

Longitudinal static dipole polarizability of all-trans polymethineimine chains. All values are in a.u. and have been computed with the basis set on the geometry (see Ref. 64). The HF, MP2, B3LYP, and PBE0 results come from Ref. 64. At the bottom of the table, the extrapolated values per unit cell of the polymer are given.

Generic image for table
Table VI.

(in nm) for a series of anthraquinones. These results are obtained with the approach in . Experimental values are from Ref. 87; B3LYP and PBE0 are from Ref. 88. At the bottom of the table, the mean signed error (MSE, in nm) for nonfitted data, the linear expt./theory correlation coefficient , as well as the mean absolute error (MAE, in nm) computed before and after linear fitting are reported.

Generic image for table
Table VII.

Wavelength (in nm) of the first dipole-allowed electronic transition of model cyanine chains (Fig. 1). The same method is used for both the ground-state optimizations and the transition energies calculations. The CAS-PT2 values correspond to the wavelengths given in Ref. 92.

Generic image for table
Table VIII.

Wavelength (in nm) of the first dipole-allowed electronic transition of cyanine chains (Fig. 1). All calculations have been performed with the model. All experimental values are from Ref. 91 and references therein.

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/content/aip/journal/jcp/126/14/10.1063/1.2715573
2007-04-11
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/14/10.1063/1.2715573
10.1063/1.2715573
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