By Naray-Szabу G., Warshel A. (eds.)
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Additional resources for Computational Approaches to Biochemical Reactivity
Another simple procedure included in PCM programs for the calculation of is based on the use of experimental values of the surface tension The formula we have implemented is due to Sinanoglu (1967, 1974, 1981) here is the cavity area (the formula has been developed for spherical cavities and then extended to an arbitrary shape). The correction factor depends on the ratio of the molecular volumes and the factor is estimated from solubility data referred to the solvent. Sinanoglu has given several different versions of these formulas, but no detailed information about the numerical definition of Thus users have to confine themselves to the solvents listed in Sinanoglu’s papers.
Several continuum ab initio solvation methods are now provided with options allowing calculations with the DFT formalism. We shall review other methods in a next Section. For the PCM procedure we mention a preliminary report (Fortunelli and Tomasi, 1994) showing that gradient–corrected DFT values of the solvation energy of small solutes are better than the corresponding HF values (and similar to the MP2 ones), with reduced computational costs. We have found worse performances using other versions of the DFT method.
The role of solvent fluctuations is emphasized in this study and explicit use of a solvent dynamical coordinate is made. This coordinate is related to the dipole contribution to the reaction field, thanks to the partition of this field into separate multipole components which is more immediate in MPE approaches. This simple model is appropriate to the reaction considered as a test case, but extension to higher multipole moments or to multicenter expansions is feasible. There is thus the prospect of a hierarchy of models of increasing complexity, which, if systematically applied, may give important information on dynamical effects on more complex reactions.
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