ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Quantum-chemical study of the properties of the excited states of organic molecules. V. Excited states and photolytic dissociation of formaldehyde

J. Danciger and O. Kyseľ

Polymer Institute, Centre for Chemical Research, Slovak Academy of Sciences, CS-842 36 Bratislava

Abstract: A semiempirical quantum-chemical MINDO/2 method has been tested for description of the dissociation curves of the CH bond in formaldehyde in its ground and excited singlet and triplet states. A Fock operator of Nesbeťs type was used in the SCF procedure; the consequent configuration interaction contained monoexcited and some selected biexcited configurations necessary for correct description of the dissociation. Irrespective of some shortcomings of MINDO/2 parametrization for describing excited states it seems to be suitable for qualitative conclusions on the mechanism of photolytic decomposition of organic ketones.

Full paper in Portable Document Format: 383a303.pdf

Chemical Papers 38 (3) 303–311 (1984)