Anwendung des Kohnschen Variationsprinzips auf die Photodissoziation von HCO und DCO

Photodissoziation of HCO (DCO) preceded by intramolecular vibrational energy redistribution has been studied by quantum mechanics using a slightly modified Y matrix version of the Kohn variational principle. Optimization strategies have been developed for the construction of the Hamiltonian matrix and for computer matrix operations. As a result of exact quantum mechanical calculations more than 100 highly excited, quasi-bound vibrational states have been isolated and examined. Calculated resonance energies and lifetimes largely agree with results from laser stimulated emission pumping spectroscopy. The quality of the dynamic calculation strongly depends on the quality of the basic potential surface. Distinctive differences between the HCO and DCO system are due to an accidental classic resonance between the C-O and D-C models of the DCO radical. (WEN)SIGLEAvailable from TIB Hannover: RA 1396(1996,3) / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekDEGerman