Molecular Structures and Potential Energy Surfaces for IHI-·Arn (n = 1−7)

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2004-11-01
Authors
Adamovic, Ivana
Gordon, Mark
Gordon, Mark
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Abstract

This study reports second-order perturbation (MP2) theory predictions of the optimized structures and relative energies for IHI-·Arn (n = 1−7) complexes. For n = 1−6, the lowest energy structure has all n Ar atoms forming a partial ring in the plane that is perpendicular to and bisects the IHI- axis. The ring is closed at n = 6, and for n = 7, one of the Ar atoms moves into a second ring. Analysis of the geometrical parameters and three-dimensional MP2 molecular electrostatic potentials (MEP) is used to determine why the ring structure is lowest in energy for n = 1−6, but not for n = 7. Based on the MEP, it is concluded that Ar atoms tend to distribute in regions of low electron density that exist in the plane perpendicular to and bisecting the IHI- axis. Hence, the global minimum for all n < 7 is a ring structure in this plane. For n = 7, steric effects force an Ar atom into a new ring.

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<p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry A</em> 108 (2004): 11042, doi:<a href="http://dx.doi.org/10.1021/jp040477n" target="_blank">10.1021/jp040477n</a>. Copyright 2004 American Chemical Society.</p>
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