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Regular and irregular vibrational states : localized anharmonic modes in Ar3.

Wright, N.J. and Hutson, J.M. (1999) 'Regular and irregular vibrational states : localized anharmonic modes in Ar3.', Journal of chemical physics., 110 (2). pp. 902-911.


We present a method for calculating the energy levels and wave functions of floppy triatomic molecules such as the rare gas trimers. It is based upon a potential-optimized discrete variable representation and takes into account the wide-amplitude vibrations that occur in such systems. We have investigated the energy levels and wave functions for Ar3. The wave functions for the low-lying states show very regular behavior. Above the barrier to linearity, most of the wave functions are irregular but some have simple nodal patterns that suggest localization along periodic orbits. In addition to the “horseshoe” states previously described for H+3, we have identified localized features corresponding to symmetric and antisymmetric stretching vibrations around a linear configuration. The different localized modes can be combined to form more complex states in a manner analogous to normal modes.

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Publisher statement:© 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 110, 902 (1999) and may be found at
Date accepted:09 October 1998
Date deposited:19 August 2015
Date of first online publication:January 1999
Date first made open access:No date available

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