ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The equilibrium geometry and UV-visible spectra of C70 were examined using semiempirical INDO/2 and INDO/CI methods. The results obtained are in good accord with experimental results. On the basis of correct electronic spectra, calculations of the nonlinear third-order optical susceptibility (γijkl) of C70 were performed using the INDO/SDCI method combined with a sum-over-states expression. The calculated value for 〈γ〉 (-2 ω, ω, ω, O) is 0.882 × 10-33 esu (ω = 1.91 μm), which is in good agreement with observation. © 1994 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520309
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