Theories of Solvent Effects

Constanciel R and R Contreras 1984. Self-Consistent Field Theory of Solvent Effects Representation by Continuum Models - Introduction of Desolvation Contribution. Theoretica Chimica Acta 65 1-11. 

Mac Rae EG (1956) Theory of solvent effects of molecular electronic spectra frequency shifts. J Chem Phys 61 562-572... 

Tapia, O. and O. Goscinski. 1975. Self-consistent reaction field theory of solvent effects. Mol. Phys. 29, 1653. 

R. Constanciel and R. Contreras, Self-consistent field theory of solvent effects representation by continuum models-introduction of desolvation contribution, Theor. Chim. Acta 65 1 (1984). 

QUANTUM THEORY OF SOLVENT EFFECTS AND CHEMICAL REACTIONS... 

QUANTUM THEORY OF SOLVENT EFFECTS AND CHEMICAL REACTIONS where the effective solvent Hamiltonian appearing above is given by ... 

The reader can see now that experimental conditions are progressing in such a way that would allow for verifications of the quantum theories of solvent effects. The important theoretical fact is the possibility of recasting the standard theory of solvent effects, based upon classical statistical mechanics, into a more complete quantum mechanical approach. 

The theory of solvent effects on standard solutes and on chemically reacting species has been developed in this chapter. Some shortcomings related to the Bom-Oppenheimer view that are important at the interconversion domains have been discussed. A quantum theory of chemical interconversion in the gas-phase and in passive solvent media has been introduced. This is an extention of our earlier ideas [43],... 

Tapia, O. (1982) Quantum theories of solvent-effect representation an overview of methods and results,in Ratajczack, H. and Orville-Thomas, W. J.(eds.), Molecular. Interactions, Wiley, Chichester,pp.47-117. 

Angyan, J. G. Choosing between alternative MP2 algoritms in the selfconsistent reaction field (SCRF) theory of solvent effects, Chem.Phys.Lett., in press (1995),... 

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