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Dick, Bernhard ; Hohlneicher, Georg

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

Dick, Bernhard und Hohlneicher, Georg (1979) Two-photon spectroscopy of dipole-forbidden transitions. I. Dipole-forbidden transitions and double excited configurations in the CNDO-CI methods. Theoretica Chimica Acta 53 (3), S. 221-251.

Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:50
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.5520


Zusammenfassung

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 ...

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 dipole forbidden transitions at a similar level of accuracy if doubled excited configurations are taken into account. In spite of the lack of perfect pairing in NDO methods there are still 2 types of states which exhibit a different sensitivity towards correlation effects. Therefore, the approxn. used to describe the R-dependence of the Coulomb repulsion gains much more importance than in cases where mainly dipole allowed transitions are of interest. These findings confirm results obtained earlier from theories for which the pairing theorem is valid. The calcd. data show an excellent stability with respect to further increase of the no. of configurations if at least ~200 energy selected configurations are taken into account.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftTheoretica Chimica Acta
Band:53
Nummer des Zeitschriftenheftes oder des Kapitels:3
Seitenbereich:S. 221-251
Datum1979
Zusätzliche Informationen (Öffentlich)CAN 92:31190 73-1 Spectra by Absorption, Emission, Reflection, or Magnetic Resonance, and Other Optical Properties
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identifikationsnummer
WertTyp
1980:31190Andere
10.1007/BF00550279DOI
Stichwörter / KeywordsPhoton (spectroscopy of 2, of dipole-forbidden transitions, CNDO-CI calcn. of); Energy level transition (dipole-forbidden, two-photon spectroscopy of, CNDO-CI calcn. of); Spectrometry (two-photon, of dipole-forbidden transitions, CNDO-CI calcn. of); dipole forbidden transition spectra; two photon spectroscopy
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenNein
URN der UB Regensburgurn:nbn:de:bvb:355-epub-55206
Dokumenten-ID5520

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