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The hindered rotor density-of-states interpolation function

McClurg, Richard B. and Flagan, Richard C. and Goddard, William A., III (1997) The hindered rotor density-of-states interpolation function. Journal of Chemical Physics, 106 (16). pp. 6675-6680. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:MCCjcp97a

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Abstract

We construct an approximation to the partition function for hindered rotors based entirely on their asymptotic behavior and no fitting parameters. The approximant is shown to be quite accurate in all temperature ranges. Explicit auxiliary functions are derived for the Helmholtz free energy, internal energy, heat capacity, and entropy. We apply this function to estimating the heat capacity and unimolecular dissociation rate for ethane.


Item Type:Article
ORCID:
AuthorORCID
Flagan, Richard C.0000-0001-5690-770X
Goddard, William A., III0000-0003-0097-5716
Additional Information:Copyright © 1997 American Institute of Physics. (Received 30 October 1996; accepted 17 January 1997) This research was funded by the NSF (CHE 95-22179 and ASC 92-17368). The facilities of the MSC are also supported by grants from DOE-BCTR, Chevron Petroleum Technology, Asahi Chemial, Aramco, Owens Corning, Chevron Chemical Co., Asahi Glass, Chevron Research and Technology Co., BP Chemical, Hercules, Avery Dennison, and Beckman Institute. Erratum: "The hindered rotor density of states interpolation function" [J. Chem. Phys. 106, 6675 (1997)] Richard B. McClurg. J. Chem. Phys. 111, 7165 (1999)
Funders:
Funding AgencyGrant Number
NSFCHE 95-22179
NSFASC 92-17368
Department of Energy (DOE)UNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
Asahi ChemicalUNSPECIFIED
AramcoUNSPECIFIED
Owens-CorningUNSPECIFIED
Chevron Chemical CoUNSPECIFIED
Asahi GlassUNSPECIFIED
Chevron Research and Technology Co.UNSPECIFIED
BP ChemicalUNSPECIFIED
HerculesUNSPECIFIED
Avery-DennisonUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Subject Keywords:interpolation; rotational isomerism; free energy; specific heat; entropy; electronic density of states
Record Number:CaltechAUTHORS:MCCjcp97a
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:MCCjcp97a
Alternative URL:http://dx.doi.org/10.1063/1.473664
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1154
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:24 Dec 2005
Last Modified:09 Dec 2015 00:56

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