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Proceedings Paper

Theoretical studies of linear and nonlinear optical properties of C60
Author(s): Shashi P. Karna; W. M. Kapila Wijekoon
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Paper Abstract

We present here the results for frequency-dependent linear polarizability, (alpha) , and second hyperpolarizability, (gamma) , coefficients of the icosahedral C60 molecule calculated from minimal basis ab initio and semiempirical methods in the framework of the time-dependent purturbation theory. The ab initio results of (alpha) are too small by a factor of two compared to their experimental counterpart. The semiempirical methods predict yet smaller values of (alpha) . The (gamma) coefficients obtained by the ab initio calculations are two orders of magnitude smaller than those derived from experiments. The corresponding values obtained by semiempirical calculations show improved agreement with the experiment. The ratio xxxx/xyyx for (gamma) (-3(omega) ;(omega) ,(omega) ,(omega) ) is calculated to be 1/3 up to an optical wavelength of 1.37 micrometers . The calculated values of (gamma) for the various third order effects follow the order: (gamma) (-3(omega) ;(omega) ,(omega) ,(omega) ) > (gamma) (-2(omega) ;0,(omega) ,(omega) ) > (gamma) (-(omega) ;(omega) ,(omega) ,-(omega) ) > (gamma) (-(omega) ;0,0,(omega) ) > (gamma) (0;0;0;0).

Paper Details

Date Published: 28 November 1994
PDF: 7 pages
Proc. SPIE 2284, Fullerenes and Photonics, (28 November 1994); doi: 10.1117/12.196121
Show Author Affiliations
Shashi P. Karna, SUNY/Buffalo (United States)
W. M. Kapila Wijekoon, SUNY/Buffalo (United States)

Published in SPIE Proceedings Vol. 2284:
Fullerenes and Photonics
Zakya H. Kafafi, Editor(s)

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