Statistical thermodynamics of bond torsional modes

Yao Yuan Chuang, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

277 Scopus citations

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 Cw-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.

Original languageEnglish (US)
Pages (from-to)1221-1228
Number of pages8
JournalJournal of Chemical Physics
Volume112
Issue number3
DOIs
StatePublished - Jan 15 2000

Fingerprint

Dive into the research topics of 'Statistical thermodynamics of bond torsional modes'. Together they form a unique fingerprint.

Cite this