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Boletín de la Sociedad Chilena de Química

Print version ISSN 0366-1644

Abstract

LETELIER D, Jorge Ricardo; TORO-LABBE, Alejandro  and  CHIU, Ying-Nan. TORSIONAL VIBRATION AND INTERNAL ROTATION IN (X-Yn)2 MOLECULES: THE HÜCKEL - MÖBIUS LCVW. Bol. Soc. Chil. Quím. [online]. 2002, vol.47, n.4, pp. 325-333. ISSN 0366-1644.  http://dx.doi.org/10.4067/S0366-16442002000400003.

The geometrical foundation of the Hückel-Möbius concept is revisited and used to represent approximate torsional wavefunctions of the hindered internal rotation of a coaxial (XYn)2 type molecule, constructing linear combinations of vibrational wavefunctions (LCVW) centered at the periodic potential minima. Making use of the sign variation of the "resonance" interaction integral with different vibrational levels, we construct energy levels that form the cluster of properly alternating non-degenerate and degenerate levels for the high-barrier case.

Keywords : Torsional Vibration; Hindered rotation eigenvalues.

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