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
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
