Tunnelling splittings in the high resolution microwave and UV spectra of the benzonitrile—water complex: modelling the internal motion in its S0 and S1 states |
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| Authors: | MARTIN SCHÄFER DAVID R BORST DAVID W PRATT KAI BRENDEL |
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| Institution: | 1. Department of Chemistry , University of Pittsburgh , Pittsburgh , Pennsylvania , 15260 , USA;2. Institut für Physikalische Chemie, Universit?t Kiel , Olshausenstr. 40, D-24098 , Kiel , Germany |
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| Abstract: | Refined values of the barriers to internal motion in the 1:1 complex between benzonitrile and water in the gas phase have been determined from analyses of its fully resolved microwave and ultraviolet spectra. Both spectra exhibit tunnelling splittings associated with this motion. Modelling this behaviour using a semi-rigid Hamiltonian for an internal rotation of water around its C 2 axis yields values of V 2 = 440 ± 30 cm?1 and 450 ± 30 cm?1 in the ground and excited electronic states, respectively. These relatively high barriers are a consequence of two hydrogen bonds between the interacting species. |
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