Semi-Classical Quantization of the Shuttling Eigenstates in a [2]Rotaxane

Authors: Silver, Ari; Sohlberg, Karl

Source: Journal of Computational and Theoretical Nanoscience, Volume 3, Number 6, December 2006 , pp. 982-988(7)

Publisher: American Scientific Publishers

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Abstract:

The essential mechanical behavior in a switchable rotaxane can be reasonably reduced to the relative motion of the two components along a single "shuttling" dimension. Since the simplest rotaxanes are composed of a few hundred atoms, the reduced mass for this motion is very large from the standpoint of quantum mechanics and therefore the density of quantum eigenstates in this shuttling dimension is very large. To meet the challenge of computing the energies for such a large number of eigenstates, we apply a semiclassical technique and show that variations in the state density with energy have implications for classical-quantum correspondence in these systems.

Keywords: ROTAXANE; MOLECULAR DEVICE; SEMICLASSICAL QUANTIZATION; MOLECULAR SWITCH; THEORY

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2006.014

Publication date: 2006-12-01

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Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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