Answers are grounded in this paper and cite their sources.
We present theory and implementation for a new approach for studying solvent effects: the multiconfigurational self-consistent-field/molecular mechanics method. With this method it is possible to describe ground, excited, and ionized states of molecules in solution. The approach is tested by investigating the effect of solvent on H2O in aqueous solution. For the calculated energies we find that polarization effects are significant.
No takes yet. Share an insight, caveat, or question.
Poulsen et al. (2001) studied this question.
Synapse has enriched 5 related papers. Consider them for comparative context: