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Toolbox: Ab initio Quantum-Chemical Model for Indirect...
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Title:
Ab initio Quantum-Chemical Model for Indirect Photolysis OH Rate Predictions
Potential use:
Ab initio Quantum-Chemical Model for Indirect Photolysis OH Rate Predictions
Novelty and background:
Indirect photolysis is an important environmental degradation pathway. To this end, there are only few opportunities to predict respective reaction rates, mainly a commonly used fragment model. The new model provides an alternative based on quantum chemistry.
Description of tool:
The model is a first ab initio implementation employing the HF/6-31G** level of calculation to predict rate constants of the indirect photolysis of organic compounds through reaction with OH radicals by the molecular orbital OH approach as a perturbational quantum chemical method.
For a set of 799 organic compounds with experimental rate constants varying over more than six orders of magnitude, the new method is superior to existing models.
The tool is partly ready for use. A publication is in revision.
Current state:
under development
References:
  1. Böhnhardt A, Kühne R, Ebert R-U, Schüürmann G 2009. Predicting rate constants of OH-mediated indirect photolysis - advances for oxygenated compounds through a molecular orbital HF/6-31G** approach. Theor. Chem. Acc., in revision
Responsible scientists:
Gerrit Schüürmann, UFZ, gerrit.schuurmann@ufz.de
Related to deliverable:
D.2.3.8, D.2.3.11
Attachments:
Toolbox_UFZ_OHRate_Abinitio.doc