Uv Vis Calculated Of Mv2+ And Mv+

UV-vis Spectra Simulation of Methyl Viologen and Its Radical Cation with Time-Dependent Density Functional Theory Jian Deng 2007.6.30

V XY 0 0 a a X Y Local Excitation Local excitation Delocalized Excitaion Exciton Local Excitation Local excitation Delocalized Excitaion Exciton V XY 0 0 a a X Y Degenerate Near-degenerate

Electronic Transitions of Chromophores Suitable for Exciton Coupling Theory ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],1 B b (220 nm) 1 L b (310 nm) 1 L a (285 nm)

Geometyries Geometry Optimized with UB3PW91/cc-pVDZ for Methyl Viologen Merchan, M. J.Phys. Chem. A , 2001, 105, 9788-9794 ,[object Object],[object Object],[object Object],[object Object],Optimized Geometry of Methyl Viologen

Geometry Optimized with UB3PW91/cc-pVDZ for Radical Cation C 1 C 2v C 2h Optimized Geometry of Radical Cation

Quantum-Chemical Methods for Excited States Single-Configurational Methods CIS RPA<TD-HF> (Random-Phase Approximation, 1-2 eV) SOPPA (Second-Order Polarization Propagator Approach, 0.6 eV) SAC-CI (Symmetry-Adapted Cluster Configuration Interaction) EOM-CC (Eqaution-of-Motion Coupled Cluster) CCx TD-DFT (0.4 eV) DFT/MRCI Multi-Reference Mehtods MCSCF (CASSCF) MRCI MRCC MRPT (CASPT2) Open Shell Radical SAC-CI EOM-CC TD-DFT CASPT2 Basis sets Large, diffuse, flexible Aug-cc-pVXZ, X=D,T,Q … Luis Serrano-Andres, Theochem 2005, 729 99 Andreas Dreuw, Chem.Rev. 2005, 105,4009

Simulation of UV-vis Spectra Solvent Models The Onsager Reaction Field Model ,[object Object],[object Object],[object Object],[object Object],[object Object],G sol = G es + G dr + G cav The Polarizable Continuum Model (PCM)

UV-vis Spectra Simulation with TD - UB3PW91/6-311g** for Methyl Viologen ,[object Object],[object Object],[object Object],Conclusion: Assigning 252 nm to 260 nm of experimental data according to the wavelength and oscillator strengths. Polarized direction

UV-vis Spectra Simulation w ith TD - UB3PW91/6-311g** for Radical Cation ,[object Object],[object Object],[object Object],Conclusion: Assigning 348 nm and 522 nm to 397 nm and 607 nm of experimental data respectively according to the wavelength and oscillator strengths. Polarized direction

Plans Simulation of UV-vis Spectra with CASPT2

Uv Vis Calculated Of Mv2+ And Mv+

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Uv Vis Calculated Of Mv2+ And Mv+