Berlin 2001 – wissenschaftliches Programm

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MO: Molekülphysik

MO 11: Theory: Structure and Dynamics

MO 11.6: Vortrag

Donnerstag, 5. April 2001, 17:00–17:15, H107

A new global ab-initio potential energy surface for the ³B₂ state of ozone — •R. Siebert and R. Schinke — Max-Planck-Institut für Strömungsforschung, Bunsenstr. 10, D-37073 Göttingen, Germany

The ab-initio calculations are carried out at the multireference configuration interaction (MRD-CI) level of theory employing a large basis set (vqz). Dynamics calculations are performed by using filter diagonalization and an absorbing potential in the exit channels. The main result is that the potential energy surface possesses a small well located about 0.3   eV above the dissociation limit for O₃ → O + O₂. In there exists one quasi-bound resonance state with a small width of approximately 2   cm⁻¹ , which is in reasonably agreement with recent experimental results. Other resonances are found to have much larger widths.