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)

Tuesday, June 18, 2024

SCImago Journal Rank 2021
European Symposium on Analytical Spectrometry ESAS 2022
© 2024 Chemical Papers