Author/Authors :
Luo، نويسنده , , Yi and إgren، نويسنده , , Hans and Mikkelsen، نويسنده , , Kurt V.، نويسنده ,
Abstract :
A method based on the combined use of classical Maxwell field theory and modern quantum chemistry reaction field theory is outlined for determining the spherical cavity radius of pure liquids in the Onsager reaction field model. For each electronic structure model the method provides a unique value for the radius of the spherical cavity.