Solvent effects

We're going to investigate the effect of solvent on excited states of acetone.

1. Construct the acetone molecule
2. Choose the following setup:
   • XC functional: PBE (GGA)
   • Relativity: Scalar
   • Basis set: TZ2P
   • Frozen core: Small
   • Numerical quality: Good
3. Go to [Properties]:[Excitations UV/Vis, CD], and select [Type of excitations]:[AllowedOnly]
4. Save
5. Run

Analysis

1. Once the job has run, go to [SCM]:[Spectra], to see see the UV-Vis spectrum
2. Add solvent effect through [Model]:[Solvation], then [Solvation method]:[COSMO], and choose different solvents
3. Rerun and check the effect on the first excitation
4. How does it compare to experiment?
5. Now add explicit solvent molecule and Rerun
6. How does it compare to experiment?

Further reading

• F.C. Grozema, and P.T. van Duijnen
  "Solvent Effects on the π* ←n Transition of Acetone in Various Solvents:  Direct Reaction Field Calculations"
  J. Phys. Chem. A 1998, 102, 7984-7989 [abstract]
  DOI: 10.1021/jp980557p
• A.H. De Vries, and P.T. Van Duijnen
  "Solvatochromism of the π*←n transition of acetone by combined quantum mechanical?classical mechanical calculations"
  Int. J. Quantum Chem. 1996, 57, 1067-1076 [abstract]
  DOI: 10.1002/(SICI)1097-461X(1996)57:6<1067::AID-QUA5>3.0.CO;2-R