A new ab initio electronic structure method for calculating solute electronic properties in solution was derived. The resultant molecular Ornstein-Zernike-self-consistent-field (MOZ-SCF) method was applied to simple solute-solvent systems, such as H2O and H2CO in water solvent. The results were compared with those by the reference interaction site model SCF (RISM-SCF) and polarizable continuum model (PCM) methods.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry