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Calculation of two-photon absorption spectra of donor--acceptor compounds in solution using quadratic response time-dependent density functional theory
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10.1063/1.2338031
/content/aip/journal/jcp/125/9/10.1063/1.2338031
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/9/10.1063/1.2338031

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure of (a) 4-dimethyl-amino--nitrostilbene (DANS) and (b) AF-69.

Image of FIG. 2.
FIG. 2.

(a). Calculated excitation energies for DANS as a function of the solvent polarity value in comparison experiment. (b) Transition dipole moments (in D) from the ground to the first excited state for DANS.

Image of FIG. 3.
FIG. 3.

TPA cross-section for DANS as a function of the photon energy, calculated with the B3LYP, PBE0, and CAMB3LYP functionals, in the gas phase and in DMSO, using a Gaussian linewidth function with .

Image of FIG. 4.
FIG. 4.

TPA cross-sections for DANS using a Lorentzian linewidth function .

Image of FIG. 5.
FIG. 5.

TPA cross-sections for AF-69. In the quadratic response TDDFT calculations, we used a Gaussian linewidth function with a FWHM of , while the INDO results used a Lorentzian linewidth function with a FWHM of .

Image of FIG. 6.
FIG. 6.

TPA cross-section of AF-69 calculated using a Lorentzian linewidth function with a FWHM of .

Tables

Generic image for table
Table I.

OPA data for DANS, including the first transition dipole moment, the ground-state dipole moment, the first excited-state dipole moment, and the dipole difference (all in D), as well as the excitation energy (in eV) and the oscillator strength. Basic set is unless otherwise indicated.

Generic image for table
Table II.

Linear regression data for excitation energies as a function of polarity function values for DANS. The slope of the linear fit is , the is the unsolvated excitation energy predicted by the linear fit, and is the square of the Pearson product correlation coefficient.

Generic image for table
Table III.

Calculated and measured TPA cross-sections (in ) for DANS as well as some calculated values for ANS. Basis set is for DANS unless otherwise indicated. Gaussian linewidth functions were used, except where noted as Lorentzian. For DANS, was used, while for ANS, .

Generic image for table
Table IV.

OPA data for AF-69 calculated with TDDFT (this study) and ZINDO multireference configuration interaction (ZMRCI) (Ref. 33). Also given for comparison are experimental results in hexane and THF.

Generic image for table
Table V.

TPA cross-sections ( or in GM) for AF-69 calculated with a Gaussian or a Lorentzian linewidth function, respectively, using TDDFT (this study) and ZINDO multireference configuration interaction (ZMRCI) (Ref. 33). Also given for comparison are experimental results using scan and degenerate two-photon fluorescence (D2PF). Excitation energies and FWHM in eV.

Generic image for table
Table VI.

Intermediate state resonance enhancements (ISREs) for the TPA cross-sections of AF-69.

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/content/aip/journal/jcp/125/9/10.1063/1.2338031
2006-09-05
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculation of two-photon absorption spectra of donor-π-acceptor compounds in solution using quadratic response time-dependent density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/9/10.1063/1.2338031
10.1063/1.2338031
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