Comparison of thermodynamic characteristics in the ordinary quantum and classical approaches
β Scribed by Lev Sakhnovich
- Book ID
- 113849089
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 238 KB
- Volume
- 390
- Category
- Article
- ISSN
- 0378-4371
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π SIMILAR VOLUMES
The excess Gibbs free energy due to non-convergent ordering is described by a Landau expansion in which configurational and non-configurational entropy contributions are separated: GL= hQ~+ 89 Neglecting higher order terms in Qt, this expansion is formally equivalent to the reciprocal solution mode
## Abstract We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical selfβconsistent reaction field (QMβSCRF) and classical methods. In particular, QMβSCRF computations have been performed using the dispersio