Dispersion of the third-order optical nonlinearity of C60. A third-harmonic generation study

Meth, Jeffrey S.; Vanherzeele, Herman; Wang, Ying

doi:10.1016/0009-2614(92)86016-b

Cited by 146 publications

(57 citation statements)

References 24 publications

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“…[b] Van Gisbergen et al [69] [c] Janšík et al [70] [d] This has been reported by Meth et al [71] and corrected for dispersion as described in refs. [72,73].…”

Section: Semiempirical Calculations Of the Second Hyperpolarizabilitymentioning

confidence: 80%

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

et al. 2007

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A series of novel [60]fullerene-ferrocene and [60]fullerene-porphyrin dyads, in which a fullerene and an electron donating moiety are attached through a flexible triethylene glycol linker are synthesized and their nonlinear optical (NLO) response studied. Specifically, the third-order susceptibility chi(3) of all fullerene derivatives are measured in toluene solutions by the optical Kerr effect (OKE) technique using 532 nm, 35 ps laser pulses and their second hyperpolarizability gamma are determined. All fullerene dyads studied exhibit enhancement of their NLO response compared to pristine fullerenes which has been attributed to the formation of a charge separated state. All experimentally measured hyperpolarizability gamma values are also calculated by the semiempirical methods AM1 and PM3. A good correlation is found between the theoretical and experimental values, suggesting that simple semiempirical methods can be employed for the designing and optimization of the fullerene-containing dyads displaying improved nonlinear responses.

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“…[b] Van Gisbergen et al [69] [c] Janšík et al [70] [d] This has been reported by Meth et al [71] and corrected for dispersion as described in refs. [72,73].…”

Section: Semiempirical Calculations Of the Second Hyperpolarizabilitymentioning

confidence: 80%

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

et al. 2007

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“…2,3 Unfortunately this error seems to be quite indicative of the later development with numerous measurements using different techniques obtaining data for the hyperpolarizability of C 60 scattered between 10 Ϫ24 and 10 Ϫ35 esu, i.e., an indeterminacy of 11 orders of magnitude. [4][5][6][7][8][9][10][11][12][13][14][15] Such discrepancies reflect many different problems encountered in experimental measurements as discussed in Ref. 15 and as also commented below.…”

Section: Patrick Norman Yi Luo Dan Jonsson and Hans åGrenmentioning

confidence: 97%

Ab initio calculations of the polarizability and the hyperpolarizability of C60

Norman

Luo

Jonsson

et al. 1997

The Journal of Chemical Physics

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The linear polarizability, α, and the second hyperpolarizability, γ, of C60 in gas phase have been computed by ab initio cubic response theory in the random phase approximation and with an efficient parallel implementation. With a tailored, well-tested, basis set, containing more than 1000 contracted basis functions the average values of α and γ are predicted to be 8.58×10−23 cm3 and 5.73×10−35 esu, respectively, which are about 8 and 9 times larger than the corresponding values for benzene calculated at the same level of accuracy.

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“…A value of (3) ϭ 4.1 Ϯ 0.6 ϫ 10 Ϫ12 esu measured relative to fused silica was found in a THG experiment at a frequency of 0.019 a.u. [75]. The reference value used was (3) ϭ 2.8 ϫ 10 Ϫ14 esu, but a more recent value of (3) ϭ 1.1 ϫ 10 Ϫ14 esu was found and believed to be more accurate [80,81].…”

Section: Macroscopic Propertiesmentioning

confidence: 98%

Refractive index and third‐order nonlinear susceptibility of C₆₀ in the condensed phase calculated with the discrete solvent reaction field model

Jensen

Duijnen

2005

Int J of Quantum Chemistry

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ABSTRACT:We have calculated the frequency-dependent refractive index and the third-order nonlinear susceptibility for C 60 in the condensed phase, which is related to third-harmonic generation (THG) and degenerate four-wave mixing (DFWM) experiments. This was done using the recently developed discrete solvent reaction field (DRF) model, which combines a time-dependent density functional theory (TD-DFT) description of the central C 60 molecule with a classical polarizable MM model for the rest of the fullerene cluster. Using this model, effective microscopic properties can be calculated that, combined with calculated local field factors, give macroscopic susceptibilities. The largest calculation was for a cluster of 63 C 60 molecules in which the central molecule was treated with TD-DFT. For this molecule, the effective polarizability was increased with about 15% and the effective second hyperpolarizability with about 60% compared with the gas phase. The calculated refractive index was found to be in good agreement with experiments and other theoretical results. The agreement with THG experiments was within a factor of two, whereas for DFWM the agreement was less good due to the neglect of vibrational contributions in the calculations. It was found that it is more important to account for the dispersion in the third-order susceptibilities than in the corresponding second hyperpolarizability.

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Dispersion of the third-order optical nonlinearity of C60. A third-harmonic generation study

Cited by 146 publications

References 24 publications

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

Ab initio calculations of the polarizability and the hyperpolarizability of C60

Refractive index and third‐order nonlinear susceptibility of C₆₀ in the condensed phase calculated with the discrete solvent reaction field model

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Dispersion of the third-order optical nonlinearity of C60. A third-harmonic generation study

Cited by 146 publications

References 24 publications

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

Ab initio calculations of the polarizability and the hyperpolarizability of C60

Refractive index and third‐order nonlinear susceptibility of C60 in the condensed phase calculated with the discrete solvent reaction field model

Contact Info

Product

Resources

About

Refractive index and third‐order nonlinear susceptibility of C₆₀ in the condensed phase calculated with the discrete solvent reaction field model