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1 événement

  • Jeudi 23 mars 14:00-15:00 - Richard Dawes - Missouri University of Science and Technology, USA

    Theoretical Studies of Spectroscopy and Dynamics

    Résumé : Part of this talk describes the development of a PES generator (software code) which uses parallel processing on High-Performance Computing (HPC) clusters to construct PESs automatically.1,2,3 Thousands of ab initio data are computed at geometries chosen by the algorithm and fit to a functional form. The electronic structure of molecules is difficult to describe continuously across global reactive PESs since it changes qualitatively as bonds are formed and broken along reaction coordinates. I will discuss a high-level ab initio method (GDW-SA-CASSCF/MRCI) designed to allow the electronic wavefunction to smoothly evolve across the PES and provide an accurate and balanced description of the various regions.4 These methods are combined with numerical methods to solve the Schrödinger equation for the nuclei in order to study a number of small gas-phased molecules from the areas of atmospheric, combustion and interstellar chemistry. Examples include DVR calculations of all the bound states of ozone for various isotopic combinations,5 as well as electronically nonadiabatic effects in photodissociation dynamics and inelastic scattering in HCO computed using the MCTDH method including the effects of Renner-Teller coupling.

    Lieu : LOMC - Site Prony53, rue de Prony, CS 80 540 76058 Le Havre

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