Chemical Physics Letters 343, 588-596 (2001)

Cezary Struniewicza, Tatiana Koronaa, Robert Moszynskia, and Anne Mileta,b

a Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
b Laboratoire d'Etudes Dynamiques et Structurales de la Sélectivité, UMR 5616, LEDSS VII, Chimie Théorique, Université Joseph Fourier, D. U. BP 53, 38041 Grenoble Cedex 9, France

Theoretical predictions of vibration-rotation-tunneling dynamics of the weakly bound trimer (H2O)2HCl


In this Letter we report a theoretical study of the vibration-rotation-tuneling (VRT) states of the (H2O)2HCl trimer. Five degrees of freedom are considered: two angles corresponding to the torsional (flipping) motions of the free, non-hydrogen-bonded, hydrogen atoms in the complex, and three angles describing the overall rotation of the trimer in the space. A two-dimensional potential energy surface is generated ab initio by symmetry-adapted perturbation theory (SAPT). Tunneling splittings, frequencies of the intermolecular vibrations, and vibrational line strengths of spectroscopic transitions are predicted.

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Tatiana Korona 2003-01-17