The Heat Capacityof Al(OH)<sub>3</sub> Revisited
We consider different approximations to compute the heat capacity for Al(OH)<sub>3</sub> and compare the computed results to the experiment. We find that the calculation of anharmonic effects for this molecule is not currently practical, and scaled harmonics, using the scaling factor for H<sub>2</sub>O(g), offer the best approach to including anharmonic effects. The Pitzer–Gwinn approach for hindered rotations is recommended.
Publication Details
- Journal
- Figshare
- Published
- 2025-02-14
- DOI
- https://doi.org/10.1021/acs.jpca.4c07024.s001
- Primary Topic
- Genetic diversity and population structure
- Type
- article
- Field-Weighted Citation Impact
- 0.00