Résumé
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.
| langue originale | Anglais |
|---|---|
| Pages (de - à) | 6675-6680 |
| Nombre de pages | 6 |
| journal | Journal of Chemical Physics |
| Volume | 106 |
| Numéro de publication | 16 |
| Les DOIs | |
| état | Publié - 22 avr. 1997 |
| Modification externe | Oui |
Empreinte digitale
Examiner les sujets de recherche de « The hindered rotor density-of-states interpolation function ». Ensemble, ils forment une empreinte digitale unique.Contient cette citation
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver