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Vihronic Coupling in Carbonyl Compounds

Giancarlo Marconi ; Istituto FRAE-CNR, Bologna, Italy
Giorgio Orlandi ; Istituto Chimico G. Ciamician, University of Bologna, Italy

Puni tekst: engleski pdf 5.622 Kb

str. 225-235

preuzimanja: 78



The vibronic coupling integrals for a series of molecules containing
carbonyl groups (formaldehyde, glyoxal, biacetyl) have been
evaluated in the "floating orbital" scheme. The expression of the
normal coordinates necessary for the evaluation of such integrals
has been obtained through a MIND0/3 procedure, whereas the
electronic wave functions were of CNDO/S type. The role of the
main vibrations active in the coupling between the various states
has been individuated and discussed with respect to spectroscopic
properties, such as the induced intensities of forbidden bands, and
to photophysical properties, such as the non-radiative deactivation
of the lowest singlet state.

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