Nonlinear optical properties of C-60 with explicit time-dependent electron dynamics

Jones, G. A., Acocella, A. and Zerbetto, F. (2007) Nonlinear optical properties of C-60 with explicit time-dependent electron dynamics. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 118 (1). pp. 99-106. ISSN 1432-2234

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Abstract

An explicit electron dynamics approach has been used to calculate the nonlinear optical properties of C-60 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.

Item Type: Article
Faculty \ School: Faculty of Science > School of Chemistry
Related URLs:
Depositing User: Rachel Smith
Date Deposited: 20 Apr 2011 15:23
Last Modified: 17 Sep 2020 23:40
URI: https://ueaeprints.uea.ac.uk/id/eprint/29769
DOI: 10.1007/s00214-007-0251-4

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