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. IV. Photodissociation of nitrogen oxide

J. Danciger and O. Kyseľ

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

Abstract:  Photodissociation of N₂O into N₂ and О using an HF operator of Nesbeťs type with limited configuration interaction has been studied. Calculations have been done in semiempirical MINDO/2 and INDO parametrizations. The realistic course of dissociation curves was obtained by combining excitation energies computed in INDO parametrization with the ground state energy calculated by the MINDO/2 method. The course of photolytic reaction from different excited states is discussed on the basis of an analysis of orbital and state correlation diagrams and calculated dissociation curves.

Full paper in Portable Document Format: 383a295.pdf

Chemical Papers 38 (3) 295–302 (1984)