Electronic excited states Time-dependent

M. Schreiber, M.R. Silva-Junior, S.P.A Sauer, W. Thiel, Benchmarks for electronically excited states CASPT2, CC2, CCSD, and CCS, J. Chem. Phys. 128 (2008) 134110 M.R. Sflva-Junior, M. Schreiber, S.P.A. Sauer, W. Thiel, Benchmarks for electronically excited states Time-dependent density functional theory and density functional theory based multireference configuration interaction, J. Chem. Phys. 129 (2008) 104103 S.P.A. Sauer, M. Schreiber, M.R. Silva-Junior, W. Thiel, Benchmarks for Electronically Excited States A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods CCSDR(3) versus CCS, J. Chem. Theory Comput. 5 (2009) 555 M.R. Silva-Junior, S.P.A. Sauer, M. Schreiber, W. Thiel, Basis set effects on coupled cluster benchmarks of electronically excited states CCS, CCSDR(3) and CC2, Mol. Phys. 108 (2010) 453 M.R. Silva-Junior, M. Schreiber, S.P.A. Sauer, W. Thiel, Benchmarks of electronically excited states basis set effects on CASPT2 results, J. Chem. Phys. 133 (2010) 174318. 

Silva-Junior, M. R., Schreiber, M., Sauer, S. P. A., and Thiel, W. [2008] Benchmarks for electronically excited states Time-dependent density functional theory and density functional theory based multireference configuration interaction, / Chem. Phys., 129, 104103/ 1-14. 

In order to study the viscosity effect on the quenching of triplet excited state of (53) by TEMPO, chemically induced dynamic electron polarization and transient absorption spectra have been measured in ethylene glycol, 1,2-propanol and their mixtures. The results indicate that the quenching rate constant is viscosity-dependent and decreases linearly with the increase in solvent viscosity. The spectroscopy and dynamics of near-threshold excited states of the isolated chloranil radical anion have been studied using photoelectron imaging taken at 480 nm, which clearly indicates resonance-enhanced photodetachment via a bound electronic excited state. Time-resolved photoelectron imaging reveals that the excited state rapidly decays on a timescale of 130 fs via internal conversion. ... 

In the chapters of Part II of this book it has been demonstrated for a variety of examples that conical intersections can provide the mechanism for extremely fast chemical processes, e.g. photodissociation, photoisomerization and internal conversion to the electronic ground state. Time-dependent quantum wave-packet calculations have established that radiationless transitions between electronic states can take place on a time scale of the order of 10 fs, if a conical intersection is directly accessible after preparation of the wave packet in the excited state, see, e.g. Chapters 8-11 and 14 15. In view of these findings and the omnipresence of conical intersections in polyatomic molecules (cf. Chapter 6), it is now widely accepted that conical intersections are of fundamental importance for the understanding of the reaction mechanisms in photochemistry and photobiology. 

Schinke R and Huber J R 1995 Molecular dynamics in excited electronic states—time-dependent wave packet studies Femtosecond Chemistry Proc. Berlin Conf. Femtosecond Chemistry (Berlin, March 1993) (Weinheim Verlag Chemie)... 

Figure 19. Time-dependent (a) diabatic and (b) adiabatic electronic excited-state populations and (c) vibrational mean positions as obtained for Model 1. Shown are results of the mean-field trajectory method (dotted lines), the quasi-classical mapping approach (thin full lines), and exact quantum calculations (thick full lines).

Figure 28. Time-dependent (a) adiabatic and (b) diabatic electronic excited-state populations as obtained for Model Vb describing electron transfer in solution. Quantum path-integral results [199] (big dots) are compared to mapping results for the limiting cases y = 0 (dashed lines) and Y = 1 (dotted lines) as well as ZPE-adjusted mapping results for Yi p, = 0.3 (full lines).

The bond length changes determined from pre-resonance Raman spectra, electronic spectra and time dependent theory provide a detailed picture of the results of bonding changes caused by populating excited electronic states. There is a direct but not linear correlation between bond length changes and the... 

R. Cammi, B. Mennucci, Structure and properties of molecular solutes in electronic excited states A polarizable continuum model approach based on the time-dependent density functional theory, in Radiation Induced Molecular Phenomena in Nucleic Acids A Comprehensive Theoretical and Experimental Analysis, ed. by M.K. Shukla, J. Leszczynski. Series Challenges and Advances in Computational Chemistry and Physics, vol 5 (Springer, Netherlands 2008)... 

At room temperature molecules occupy on the lowest vibrational level of the ground electronic state (So). Upon light absorption, molecules are excited and electrons transit on a femotosecond time scale from a vibrational level in the electronic ground state to one of the many vibrational levels in the electronic excited state such as Si or S2 depending on the incident laser wavelength (Figure 20.4). 

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