An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution

Solvation dynamics is one of the central subjects in solution chemistry. Site-site Smoluchowski-Vlasov (SSSV) equation is a diffusion equation for molecular liquid to analytically calculate the van Hove time correlation function. However, the application has been limited to simple solvent system such as liquid water because of the difficulty in solving the equation. In this study, an extended treatment of SSSV equation is proposed, which is applicable to a wide range of solution systems including mixed solution, electrolyte solution, and infinitely dilute solution. The present treatment realizes computation of the dynamics in LiCl aqueous solution, NaCl aqueous solution, and infinitely dilute aqueous solution of Li+ and Cs+ at the molecular level. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4732760]