Multidisciplinaire research stages

Theoretische Chemie / Molecuul en Biofysica / Molecular and Laser Physics

1. Struktuur (veranderingen) in moleculen en waterstof-gebonden complexen, bepaald met behulp van ab initio quantumchemische berekeningen (theoretische chemie) en hoge-resolutie spectroscopie (Molecuul en Biofysica). De spectra worden geanalyseerd met behulp van genetische algorithmen (samen met de afdeling Analytische Chemie). Enkele typische voorbeelden waarbij dit onlangs door Prof. dr. W.L. Meerts en zijn medewerkers in de praktijk uitgevoerd is:
   • 4 methyl-styreen (struktuur en interne rotatiebarriere)
   • 4,4 dimethyl-amino-benzonitril (charge-transfer gekoppeld aan interne rotatie)
   • ortho fluorfenol en 7 azaindol
   • phenol-water, phenol-stikstof (N2), benzoëzuur dimeer (alle drie waterstofgebonden complexen)
2. Properties of organic molecules determined by photo-electron imaging and ab initio quantum chemical calculations (Theoretical Chemistry and Molecular and Laser Physics). Molecules with ionization potentials (IPs) less than 7.8 eV can be one-photon ionized with a 157 nm laser, for molecules with larger IPs a 118 nm light source is available. Many mid-sized organic molecules can thus be analyzed. The image provides information about the vibrations of the ion and possibly excited electronic state structure. Also ab initio quantum chemical calculations (with theoretical chemistry) provide such information and schould be done in parallel, in order to understand the measured data and to help with their interpretation.

• Prof. dr. W. Leo Meerts, Molecuul en Biofysica (project 1)
• Prof. dr. Dave H. Parker, Molecular and Laserphysics (project 2)
• Prof. dr. ir. Ad van der Avoird en dr. ir. Gerrit C. Groenenboom, theoretische chemie (projecten 1 en 2)

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