Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3177
Sulpizi, M; Rohrig, UF; Hutter, J; Röthlisberger, U (2005). Optical properties of molecules in solution via hybrid TDDFT/MM simulations. International Journal of Quantum Chemistry, 101(6):671-682.
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The optical properties of molecules in complex environments were investigated within hybrid time-dependent density functional theory / molecular mechanics (TDDFT/MM) simulation studies. The potential energy surface in the excited state is described within time-dependent density functional theory (TDDFT). The solvent is described through a molecular mechanics approach and the effects due to the inhomogeneities of the electric field of the solvent molecules are fully included. The results for different systems including both n --> pi and pi --> pi transitions are discussed. We apply this TDDFT/MM technique to the study of the properties of the ground state and of the first excited singlet state of two different systems: acetone in water and aminocoumarins in water and acetonitrile. Our approach yields quantitative information on the solvent-induced shifts, both batho- and hypsochromic, of the electronic absorption spectra, and on the effect of a protic and an aprotic solvent on the spectral shift.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Deposited On:||26 Mar 2009 08:48|
|Last Modified:||05 Jun 2014 13:51|
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