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. I. A survey of quantum-chemical methods and semi-empirical calculation of photodissociation of ketene

J. Danciger and O. Kyseľ

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

Abstract: Individual methods for quantum-chem. calcn. of electron-excited states are analyzed at the SCF level (approxn. of the ground state MOs - GSMO, approxn. of improved GSMO and direct SCF calcn. of excited states) and by means of CI. The method of electron-hole potential and the Nesbet's method with the limited CI contg. selected biexcited configurations was applied to calcn. of the potential curves of photodecompn. of a ketene mol. and to the computation of the geometry of HCHO in ^1,3(n,π*) states. Applications illustrate the suitability of the use of the methods (within semiempirical parametrizations) for interpretation of the properties of electron-excited org. mols., including photochem. reactions.

Full paper in Portable Document Format: 381a3.pdf

Chemical Papers 38 (1) 3–18 (1984)