The hyperpolarizability dispersion of para-nitroaniline

Luo, Yi; Ågren, Hans; Vahtras, Olav; Jorgensen, Paul C.

doi:10.1016/0009-2614(93)87013-s

Cited by 42 publications

(13 citation statements)

References 10 publications

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“…6 Several ab initio studies of frequency-dependent hyperpolarizability of pNA have been published in the past. [10][11][12] We have chosen the values computed by Luo et al at the multiconfiguration quadratic response ͑MCQR͒ level 12 because they take into account electronic correlation, which is known to have an important effect on the hyperpolarizability. We have used the static ␤ and also the tensor computed for a wavelength ϭ830 nm ͑photon energy 1.494 eV͒, which is the wavelength nearest to the one used in the determination of the refractive indices of the crystal ͑sodium light͒.…”

Section: Resultsmentioning

confidence: 99%

Microscopic calculation of surface-induced second-harmonic generation in crystals of para-nitroaniline

Malagoli

Munn

2000

The Journal of Chemical Physics

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Articles you may be interested inSecond-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model Electric field induced second harmonic generation with and without fringes Rev. Sci. Instrum. 71, 3490 (2000)Second-harmonic generation in single-crystal thin films of 4-aminobenzophenone J. Appl. Phys. 86, 923 (1999); 10.1063/1.370825Macroscopic and microscopic second-harmonic response from subphthalocyanine thin films J. Appl. Phys. 84, 6507 (1998); 10.1063/1.369020 Calculation, with the inclusion of vibrational corrections, of the dc-electric-field-induced second-harmonicgeneration hyperpolarizability of methane Previous results for surface linear optical response in centrosymmetric para-nitroaniline crystals are combined with literature values for the molecular first hyperpolarizability to calculate the surface-induced quadratic response. The average surface quadratic susceptibilities for incident light at a wavelength of 803 nm are calculated to be 71 and 50ϫ10 Ϫ22 m 2 V Ϫ1 for different surface terminations normal to the ͓001͔ direction, and 9 and 7ϫ10 Ϫ22 m 2 V Ϫ1 for different surface terminations normal to the ͓101͔ direction ͑the natural cleavage plane͒. The latter values are three orders-of-magnitude below that determined by Kobayashi and Kotani, consistent with their evidence for bulk second-harmonic generation from a new phase at the surface.

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Section: Resultsmentioning

confidence: 99%

Microscopic calculation of surface-induced second-harmonic generation in crystals of para-nitroaniline

Malagoli

Munn

2000

The Journal of Chemical Physics

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“…PNA is a benchmark system used to establish the quality of various theoretical methods for the calculation of optical properties. 12,13 In Table I, we have calculated the six lowest excitation energies and the corresponding two-photon absorption cross sections using the B3LYP and CAM-B3LYP methods, in the augmented cc-pVDZ basis set to reach close to the basis-set limit. We have here used CAM-B3LYP with original parameters ␣ = 0.19 and ␣ + ␤ = 0.65.…”

Section: Para Nitroanilinementioning

confidence: 99%

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory

Rudberg

Sałek

Helgaker

et al. 2005

The Journal of Chemical Physics

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117

114

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In this work, we show that an implementation of Coulomb-attenuated density-functional theory leads to considerably better prospects than hitherto for modeling two-photon absorption cross sections for charge-transfer species. This functional, which corrects for the effect of poor asymptotic dependence of commonly used functionals, essentially brings down the widely different results for larger charge-transfer species between Hartree-Fock and density-functional theory (DFT)-B3LYP into a closer range. The Coulomb-attenuated functional, which retains the best aspects of the Hartree-Fock and DFT-B3LYP methods, proves to be very promising for further modeling design of multiphoton materials with technical applications.

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“…We will analyze in more detail the properties of the PNA molecule (I) being an example of the valence-bond system and the 1-ammoniohexa-1,3,5-triene-6-carboxylate molecule (II) which presents chargetransfer character. This classification is supported by ab initio results presented in this paper and other available reports [15,[38][39][40]. The values of longitudinal components of electronic polarizability (a e ) and first-order hyperpolarizability (b e ) for I and II are presented in Tables 1 and 2.…”

Section: Results and Conclusionmentioning

confidence: 64%

Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model

et al. 2007

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The hyperpolarizability dispersion of para-nitroaniline

Cited by 42 publications

References 10 publications

Microscopic calculation of surface-induced second-harmonic generation in crystals of para-nitroaniline

Microscopic calculation of surface-induced second-harmonic generation in crystals of para-nitroaniline

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory

Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model

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