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Regular and irregular vibrational states : localized anharmonic modes and transition-state spectroscopy of Na₃.

Wright, N.J. and Hutson, J.M. (2000) 'Regular and irregular vibrational states : localized anharmonic modes and transition-state spectroscopy of Na₃.', Journal of chemical physics., 112 (7). pp. 3214-3219.

Abstract

We have calculated the lowest 900 vibrational energy levels and wave functions for the quartet (14A′2) state of Na3. The equilibrium geometry of the trimer is triangular, but the calculations include many states that lie above the barrier to linearity. Most of the high-lying states are irregular, but there are a few relatively localized states embedded in the irregular bath. The localized modes observed include a “horseshoe” mode and a symmetric stretch centered on the linear transition state. The density of states and couplings are such that in most cases the “horseshoe” character is spread over several bath states, while the symmetric stretch states exist in a purer form. The localized states could be observed in laser-induced fluorescence, stimulated-emission pumping or ion photodetachmentspectroscopy from a state with a linear equilibrium geometry.

Item Type:Article
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.480905
Publisher statement:© 2000 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 112, 3214 (2000) and may be found at http://dx.doi.org/10.1063/1.480905
Date accepted:24 November 1999
Date deposited:19 August 2015
Date of first online publication:February 2000
Date first made open access:16 April 2021

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