Stuttgart 2012 – scientific programme

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MO: Fachverband Molekülphysik

MO 5: Experimental Techniques

MO 5.10: Talk

Monday, March 12, 2012, 18:45–19:00, V38.02

(contribution withdrawn) Rovibrational eigenenergy structure of the [H,C,N] molecular system — •Georg Ch. Mellau — Physikalisch-Chemisches-Institut, Justus-Liebig-Universität, 35392 Giessen, Germany

The HCN and HNC linear molecules provide an important and well-studied prototype system of an isomerizing molecule, they are one of the few chemically bound isomers accessible to a full and accurate ab initio study of their electronic potential energy surface and their nuclear motion states [1]. Using Hot GAs Molecular Emission (HOTGAME) spectroscopy the complete experimental list of the first 5000 rovibrational eigenenergies has been established for this system [2,3] obtaining the first complete frequency domain description of a polyatomic molecule up to high rovibrational excitations. Especially interesting are the delocalized states of the [H,C,N] molecular system which cross the barrier and therefore cannot be uniquely associated with a particular isomer. The rovibrational structure of these states is one of the key features needed for a quantum mechanical understanding of the HCN-HNC model reaction. To support HOTGAME experiments covering such high molecular excitations [4] the rovibrational eigenenergy structure of the isomerization states have been studied by labeling the complete set of calculated ab-initio eigenenergies [5] with vibrational quantum numbers [6]. [1] T. Mourik et all., J.Chem.Phys. 115, 3706 (2001). [2] G. Mellau, J.Chem.Phys. 133,164303 (2010). [3] G. Mellau, J.Chem.Phys. 134,234303 (2011). [4] G. Mellau.,J.Mol.Spectrosc. 269, 12 (2011). [5] Harris et al., MNRAS 367, 400 (2006). [6] G. Mellau, J.Chem.Phys. 134,194302 (2011).