The effect of solvent on the barrier to mlemal rotation of formamide has been studied using an ab inr110 4.31G method coupled with a polarizable Continuum model. The trend of inc~easmg rotatron barrier with mneasing solvent dielectric canstant is reproduced. Co~ofmational free energies were calculat
β¦ LIBER β¦
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent
β Scribed by Franca Floris; Maurizio Persico; Alessandro Tani; Jacopo Tomasi
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 634 KB
- Volume
- 199
- Category
- Article
- ISSN
- 0009-2614
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