Monte Carlo microsolvation simulations were carried out for excited states using a mixed Hamiltonian model with polarizable and vibrating waters. The shift of the vertical excitation energies and the dipole moments, resulting from the microsolvation was also calculated. It was observed that the ground state shift of the dipole moment was larger than that of the excited state.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry