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Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
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10.1063/1.3663856
/content/aip/journal/jcp/135/20/10.1063/1.3663856
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/20/10.1063/1.3663856

Figures

Image of FIG. 1.
FIG. 1.

Plot of erf(ωr) (solid lines) and erfc(ωr) (dashed lines) for ω equal to 1.0 bohr−1 (red), 0.25 bohr−1 (blue), and 0.125 bohr−1 (green).

Image of FIG. 2.
FIG. 2.

IP-optimized SR/LR separation (1/ω) for linear polyene chains C2nH2n+2 as a function of n.

Image of FIG. 3.
FIG. 3.

IP-optimized SR/LR separation (1/ω) for linear alkane chains C2nH4n+2 as a function of n.

Image of FIG. 4.
FIG. 4.

IP-optimized SR/LR separation (1/ω) for the torsion of C24H26 around the central C–C bond as a function of the torsion angle (filled blue squares). The red boxes along the left axis show the IP-optimized SR/LR lengths (1/ω) for smaller polyenes with zero torsion angle for comparison.

Image of FIG. 5.
FIG. 5.

IP-optimized SR/LR separation (1/ω) for linear oligothiophenes as a function of the number of thiophene rings, n.

Image of FIG. 6.
FIG. 6.

IP-optimized SR/LR separation (1/ω) for oligoacenes as a function of the number of fused benzene rings, n.

Image of FIG. 7.
FIG. 7.

Difference between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues from HF, standard- and IP-optimized LRC-hybrids, and B3LYP for oligoacenes from benzene (n = 1) to hexacene (n = 6) using a cc-pVTZ basis. The reference gap corresponds to differences between the vertical IP and vertical EA from CCSD(T)/cc-pv∞Z calculations.44,45

Tables

Generic image for table
Table I.

HOMO eigenvalues from IP-optimized and standard LRC-hybrids as compared to experimental IPs,46,47 adiabatic (AIP) and vertical (VIP) IPs from CCSD(T)/cc-pV∞Z calculations,44 as well as HOMO eigenvalues from HF and B3LYP for oligoacenes from benzene (n = 1) to hexacene (n = 6). A cc-pVTZ basis set was employed in all HF and DFT calculations, while the CCSD(T) reference calculations used an extrapolated cc-pV∞Z basis. All values given in (eV).

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/content/aip/journal/jcp/135/20/10.1063/1.3663856
2011-11-30
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/20/10.1063/1.3663856
10.1063/1.3663856
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