summary of solvation models
- From: Ohyun Kwon <kwonohy - at - auburn.edu>
- Subject: summary of solvation models
- Date: Tue, 28 Mar 2000 10:28:02 -0600 (CST)
Sorry for late summary of solvation model. The review paper by Cramer and
Truhlar is excellent for this topic. : Chem. Rev. 99, 2161-2200 (1999)
Thank you for all responses. My original question was;
Tue, 15 Feb 2000, Ohyun Kwon wrote:
Dear CCLers;
I have little experienced about the solvation model caclulation.
Would anyone give some suggestions on this matter? Also
please recommend which method is effective and best. I will summarize
it. Thank you in advance.
Ohyun Kwon, graduate
Department of Chemistry
Auburn Universuty
Auburn, AL 36849 USA
The resposes are;
1)
Two questions arise when you do solvation model
calculations in quantum chemistry. One is the availability of an
acceptable method and the second the applicability of the results. For
example, in Gaussian, you can only do MP2 single point SCRF
calculations, while we know MP2 gives better results in gas-phase. True
geometry optimizations are possible at the HF and DFT levels, whose
applicability is still under constant investigation. (viz. DFT is good
for many equilibrium species, its application to the transition states
is a million dollar question !!). Selecting choice of method is
important and left to question of one's belief, while size consistency
in solvents is still an unresolved issue for calculation of activation
barriers. Belief of obtained results from single-point SCRF MP2
calculations vs. HF/DFT optimized solvent calculations is in the eye of
the behold. Good luck with solvation model calculations.
Sree
Dr. Sreedhara Rao,
Department of Chemistry
Washington State University,
Pullman, WA 99164.
voleti - at - wsunix.wsu.edu (509)-335-5754
2)
Please have a look at Chem. Review, 1999, 99,2161-2200.
-------------------------------------
Yongxing Liu Department of Chemistry
Wesleyan University
Middletown CT 06459
Tel: 860-685-2777
-------------------------------------
3)
You're question is the subject of literally thousands of pages of
scientific literature.
If you are interested in continuum solvation models, may I suggest the
recent review by Don Truhlar and myself ("Implicit Solvation Models:
Equilibria, Structure, Spectra, and Dynamics" Chem. Rev. 1999, 99, 2160).
If you are interested in explicit solvent models, a good place to start
might be Levy and Gallicchio, Ann. Rev. Phys. Chem. 1998, 49, 531. Older
reviews by Jorgensen, Kollman, van Gunsteren, and others are also useful
As for which method is "best", such a question cannot be answered
without
more explanation of what your quality function is. A continuum model will
do a lousy job of giving you radial distribution functions, but will save
you rather a lot of time if what you really want is Henry's constant for a
small organic molecule.
CJC