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Photoexcited O 3 (H 2 O) n cluster decay: Nonempirical simulation of model systems
Author(s) -
Ryabinkin I. G.,
Novakovskaya Yu. V.,
Stepanov N. F.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20228
Subject(s) - photoexcitation , complete active space , chemistry , excited state , atomic physics , singlet state , molecule , dissociation (chemistry) , basis set , coupled cluster , bond dissociation energy , cluster (spacecraft) , water cluster , ozone , configuration interaction , spectral line , molecular physics , physics , quantum mechanics , hydrogen bond , organic chemistry , computer science , programming language
The 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