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| | [No title] |
 | | Following the studies carried out in the PhD thesis, I intend to build an analytical representation of the 4D potential energy surfaces (the mass-centre height, the distance H-H, the molecule orientation from the surface theta, fi) that correspond to the three types of H2 /MgO(001) adsorbtion analysed within the paper. |
 | | This representation is going to be exploited by extracting information about the H2 vibration on the surface and the energy transfer mechanisms on different reaction channels (H2 - surface collision, dissociation/recombination). |
 | | My knowledge on the reaction mechanisms of H2 on MgO (001) surface acquired during the elaboration of the PhD thesis and the ability to handle GAMESS, GAUSSIAN (SCF-LCAO-MO), CRYSTAL (SCF-LCAO-CO) and FHI (SCF-KS-PW) programs in Static, Molecular Dynamic and Monte Carlo regime, allow me to successfully fulfill this study plan. |
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