Calculations on the electronic structure and nonlinear second-order optical susceptibility of the C{sub 60} aniline charge-transfer complex
- Jilin Univ., Changchun (China)
Using both INDO/2 and INDO/CI methods, we have calculated the structure and UV-visible spectra of C{sub 60}/ aniline (AN), a model of the experimentally studied C{sub 60}/N,N-diethylaniline (DEA). The aniline fragment is bound directly to a carbon atom of C{sub 60}, and the charge transfer from aniline to C{sub 60} takes place. The calculated UV-visible spectra show new charge-transfer bands at 635-819 nm, which are comparable with experiment. On the basis of correct electronic spectra, calculations of the nonlinear second-order optical susceptibility {beta}{sub ijk} and {beta}{sub mu} have been performed using the INDO/CI method combined with a sum-over-states expression. The calculated {beta}{sub mu}, value is 3.217 x 10{sup -29} esu ({omega} = 1.91 {mu}m), which is in excellent agreement with observation. 27 refs., 3 figs., 3 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 102749
- Journal Information:
- Journal of Physical Chemistry, Vol. 98, Issue 35; Other Information: PBD: 1 Sep 1994
- Country of Publication:
- United States
- Language:
- English
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