Hi, does anyone know how to calculate electron transfer between solute and solvent?
I don’t think this can be answered unless you can be more specific about what you mean by “calculate electron transfer”. What parameters are you interested in calculating?
Thank you. I would like to know if electron transfer occurs when triphenylamine is dissolved in chloroform. I just know that explicit solvent model is needed, but I don’t know how to write the input file.
A simple approach might be to prepare a model with explicit solvent around the solute and see where the electronic structure tries to put the electron, as assessed using some kind of atomic charge model (i.e., does the SCF solution transfer an electron to the solvent or not). That’s straightforward at any one geometry, so the main difficulty is sampling over solvent geometries and I’ll have to leave that up to you. Simplest approach is “microhydration” (use a few water molecules and optimize some local minima), more sophisticated approach might sample geometries from a molecular dynamics trajectory.