A theoretical study of the inclusion complexes of β-quinol

Liem X. Dang, Bernard Pettitt

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The thermodynamics and dynamics of clathrate inclusion complexes of β-quinol with rare gas atoms are considered and compared to previous experimental results. Many of the thermodynamic properties are found to be explainable within a harmonic approximation if one considers the flexibility of the host lattice. Dynamic simulations indicate a splitting of the low frequency motions caused by the local anisotropy of the β-quinol clathrate.

Original languageEnglish (US)
Pages (from-to)968-974
Number of pages7
JournalThe Journal of Chemical Physics
Volume89
Issue number2
StatePublished - 1988
Externally publishedYes

Fingerprint

Hydroquinones
clathrates
inclusions
Noble Gases
rare gases
flexibility
Anisotropy
Thermodynamic properties
thermodynamic properties
Thermodynamics
low frequencies
harmonics
Atoms
thermodynamics
anisotropy
Computer simulation
approximation
atoms
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A theoretical study of the inclusion complexes of β-quinol. / Dang, Liem X.; Pettitt, Bernard.

In: The Journal of Chemical Physics, Vol. 89, No. 2, 1988, p. 968-974.

Research output: Contribution to journalArticle

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