Hohlneicher, Georg and Dick, Bernhard
Two-photon spectroscopy of dipole-forbidden transitions. II. Calculation of two-photon cross sections by the CNDO-CI method.
Journal of Chemical Physics 70 (12), pp. 5427-5437.
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 not only necessary to obtain better energies for dipole-forbidden transitions to covalent excited states but also to obtain the correct order of magnitude for 2-photon cross sections.
|Additional information (public):||CAN 91:114576
Spectra by Absorption, Emission, Reflection, or Magnetic Resonance, and Other Optical Properties|
|Institutions:|| Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Light and Matter) > Prof. Dr. Bernhard Dick |
|Keywords:||Configuration interaction (with CNDO, in calcn. of two-photon dipole-forbidden transition);
Molecular orbital (CNDO, in calcn. of two-photon spectra of dipole-forbidden transitions);
Energy level transition (dipole-forbidden, calcn. of 2-photon, by CNDO-CI method);
Spectrometry (two-photon, of dipole-forbidden transitions);
two photon dipole forbidden transition|
|Subjects:||500 Science > 540 Chemistry & allied sciences|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||No|
|Deposited On:||19 Jan 2009 13:19|
|Last Modified:||20 Jul 2011 21:24|