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Statistical thermodynamics of bond torsional modes

Authors: Yao-Yuan Chuang; Donald G. Truhlar;

Statistical thermodynamics of bond torsional modes

Abstract

We present a formalism for treating torsions in complex molecules with nonsymmetry-related multiple minima along the internal rotation coordinate. We also present a comparison of rectilinear and curvilinear methods for estimating the moment of inertia of an internal rotor, and we find that they sometimes differ considerably. We point out that the usual method of estimating the free rotor limit of the moment of inertia may sometimes be inaccurate by an order of magnitude. We present an approach called the Cω-single-frequency approximation that provides a good compromise of accuracy and economy of information cost, in that it provides reasonably accurate partition functions for most systems over a wide range of temperature without requiring extra Hessians or information about saddle points.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
273
Top 10%
Top 1%
Top 1%
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