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You are here: Home Science & Projects Deisa Extreme Computing Initiative Projects 2006 - 2007 TRIPOD: Highly accurate potential surfaces for quantum dynamics simulations of triiodide I3-

TRIPOD: Highly accurate potential surfaces for quantum dynamics simulations of triiodide I3-

Project TRIPOD
Scientific Discipline Computational chemistry
Principal Investigator(s) Lucas Visscher
Institution(s)
  • Vrije Universiteit Amsterdam, The Netherlands
  • UMR 7177 CNRS/Université Louis Pasteur, France
  • Heinrich-Heine-Universität Düsseldorf

Abstract

The proposal concerns generation of potential surfaces for ground and excited states of triiodide I3- within an energy window of 5 eV using relativistic Multi-Reference Configuration Interaction (MRCI) calculations. The resulting potential surfaces are to be used to perform quantum dynamics simulations of the photodissocation of triiodide, one of the prototype reactions in femtosecond spectroscopy. It will be the first application of a new theoretical approach in which highly accurate 4-component relativistic calculations are combined with state-of-the-art quantum dynamics calculations to provide a fully ab initio treatment of a realistic chemical reaction.

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