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Two-photon spectroscopy of dipole-forbidden transitions. I. Dipole-forbidden transitions and double excited configurations in the CNDO-CI methods

URN to cite this document:
urn:nbn:de:bvb:355-epub-55206
Dick, Bernhard ; Hohlneicher, Georg
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Date of publication of this fulltext: 05 Aug 2009 13:50


Abstract

The applicability was investigated of CNDO/S-type methods for the calcn. of optical spectra of mols. with the special implication that the calcns. should not only describe the intense, dipole-allowed transitions which dominate the 1-photon absorption spectrum but also those transitions which are 1-photon forbidden in 1st order approxn. Such a method is well suited to predict dipole allowed and ...

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