Two-photon spectroscopy of dipole-forbidden transitions. II. Calculation of two-photon cross sections by the CNDO-CI method

URN zum Zitieren dieses Dokuments:: urn:nbn:de:bvb:355-epub-55529
DOI zum Zitieren dieses Dokuments:: 10.5283/epub.5552

Hohlneicher, Georg ; Dick, Bernhard

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Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:50

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The applicability of a CNDO/S scheme including double excited configurations for the calcn. of excitation energies of larger unsatd. mols. was studied. The same scheme is very useful for the prediction of 2-photon transition probabilities. If the proper expansion is used, the results converge quite well with increasing no. of intermediate states. The inclusion of double excited configurations is ...