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Regular and irregular vibrational states: Localized anharmonic modes in Ar3

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

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Authors

N.J. Wright



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 Mar 28, 2024
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

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Copyright 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 http://dx.doi.org/10.1063/1.478057




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