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. doi:10.1063/1.473664. https://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.
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| 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) | ||||||||||||||||||||||||||||||
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| Subject Keywords: | interpolation; rotational isomerism; free energy; specific heat; entropy; electronic density of states | ||||||||||||||||||||||||||||||
| Issue or Number: | 16 | ||||||||||||||||||||||||||||||
| DOI: | 10.1063/1.473664 | ||||||||||||||||||||||||||||||
| Record Number: | CaltechAUTHORS:MCCjcp97a | ||||||||||||||||||||||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp97a | ||||||||||||||||||||||||||||||
| 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: | 08 Nov 2021 19:07 |
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