Some “Special” Topics: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals

  • Errol G. Lewars


For some purposes solution-phase computations are necessary, e.g. for understanding certain reactions, and for the prediction of pK a in solution. For introducing the effects of solvation there are two methodologies (and a hybrid of these two): explicit solvation and continuum solvation.

Some molecular species are not calculated properly by straightforward model chemistries; these include singlet diradicals and some excited state species. For these the standard method is the complete active space approach, CAS (CASSCF, complete active space SCF). This is a limited version of configuration interaction, in which electrons are promoted from and to a carefully chosen set of molecular orbitals.

For systems with heavy atoms we often employ pseudopotential basis sets (frequently relativistic), which reduce the computational burden of large numbers of electrons. Transition metals present problems beyond those of main-group heavy atoms: not only can relativistic effects be significant, but electron d- or f-levels, variably perturbed by ligands, make possible several electronic states. DFT calculations, with pseudopotentials, are the standard approach for computations on such compounds.


Active Space Solvation Free Energy Relative Minimum Complete Active Space Continuum Solvation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Authors and Affiliations

  1. 1.Dept. ChemistryTrent UniversityPeterboroughCanada

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