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Nonlinear optical properties of C60 with explicit time-dependent electron dynamics

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Abstract

An explicit electron dynamics approach has been used to calculate the nonlinear optical properties of C60 and its radical anion. An external perturbation, in the form of an oscillating electric field, induces the time-evolution of the molecular wavefunction. The time-averaged instantaneous dipole moment of the systems gives the molecular response to perturbations of varying field intensities and frequency of oscillation. The polarizabilities and the second-order hyperpolarizabilties have been calculated and are in good qualitative agreement with experimentally available data. In line with previous theoretical and experimental studies, the nonlinear effect is enhanced for the radical species.

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Authors and Affiliations

  1. Dipartimento di Chimica, G. Ciamician, Università di Bologna, V. F. Selmi 2, 40126, Bologna, Italy

    Garth A. Jones, Angela Acocella & Francesco Zerbetto

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  1. Garth A. Jones
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  2. Angela Acocella
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  3. Francesco Zerbetto
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Correspondence to Francesco Zerbetto.

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Contribution to the Fernando Bernardi Memorial Issue.

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Jones, G.A., Acocella, A. & Zerbetto, F. Nonlinear optical properties of C60 with explicit time-dependent electron dynamics. Theor Chem Account 118, 99–106 (2007). https://doi.org/10.1007/s00214-007-0251-4

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  • DOI: https://doi.org/10.1007/s00214-007-0251-4

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