Regular and irregular vibrational states: Localized anharmonic modes in Ar3

Wright, N.J.; Hutson, J.M.

Abstract

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.

Citation

Wright, N., & Hutson, J. (1999). Regular and irregular vibrational states: Localized anharmonic modes in Ar3. The Journal of Chemical Physics, 110(2), 902-911. https://doi.org/10.1063/1.478057

• Journal Article Type: Article
• Acceptance Date: Oct 9, 1998
• Publication Date: Jan 8, 1999
• Deposit Date: Jun 24, 2013
• Publicly Available Date: Aug 19, 2015
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 110
• Issue: 2
• Pages: 902-911
• DOI: https://doi.org/10.1063/1.478057