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A combination of multireference CASSCF/CASPT2 and time-dependent DFT (TD-B3P86) theoretical treatments was employed to test their predictions against recently proposed assignments of the vacuum-UV spectra of fluorene and its three heteroanalogues-dibenzofuran, carbazole, and dibenzothiophene-up to the ionization threshold. For the low-lying transitions, the theoretically based assignments are generally not problematic because of the well-resolved bands, although, even in this region, the two methods yield some opposing predictions. Further on toward the vacuum region, the assignments prove increasingly challenging because of predicted crowding of transitions, many of which exhibit significant intensity. Some of the transitions in this region and beyond-toward the ionization thresholds-are thus necessarily assigned only tentatively. Overall, the two methods are frequently found to complement each other well, and equivalent transitions usually appear as bracketed from the high- (CASPT2) and low- (TD-B3P86) energy sides.
Department of Physical Chemistry, Ruđer Bošković Institute, Bijenička cesta 54, P.O. Box 180, HR-10002, Zagreb, Republic of Croatia.
This article was published in the following journal.
Name: The journal of physical chemistry. A
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The study of systems, particularly electronic systems, which function after the manner of, in a manner characteristic of, or resembling living systems. Also, the science of applying biological techniques and principles to the design of electronic systems.
Electronic devices that increase the magnitude of a signal's power level or current.
The study of religion and religious belief, or a particular system or school of religious beliefs and teachings (from online Cambridge Dictionary of American English, 2000 and WordNet: An Electronic Lexical Database, 1997)
Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.
Discarded electronic devices containing valuable and sometimes hazardous materials such as LEAD, NICKEL, CADMIUM, and MERCURY. (from http://www.epa.gov/osw/conserve/materials/ecycling/faq.htm#impact accessed 4/25/2010)