Photoexcited O3(H2O)n cluster decay: Nonempirical simulation of model systems

Abstract

AbstractThe ground and excited electronic states of an individual ozone molecule and its clusters with up to five water molecules are considered at the multiconfigurational quasidegenerate perturbation theory level with the geometrical optimization of structures carried out in the multiconfigurational self‐consistent field approximation in complete active space with 6‐31G basis set extended with diffuse and polarization functions on all nuclei. The vertical photoexcitation spectra of an ozone molecule and ozone–water clusters in the energy range up to 6.0 eV are compared. An interaction between singlet dissociation products of ozone and either a single water molecule or a small water cluster is considered, and the formation of radical species is predicted. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004