scholarly journals Excited state dipole moments and lifetimes of 2-cyanoindole from rotationally resolved electronic Stark spectroscopy

2021 ◽  
Author(s):  
Marie-Luise Hebestreit ◽  
Hilda Lartian ◽  
Christian Henrichs ◽  
Ralf Kühnemuth ◽  
W. Leo Meerts ◽  
...  
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Dipole Moments ◽  
Life Time ◽  
Evolutionary Strategies ◽  
Stark Spectroscopy ◽  
Transition Dipole ◽  
Excited State Dipole Moments

The rotationally resolved electronic spectrum of 2-cyanoindole has been measured and analyzed using evolutionary strategies. Dipole moments, transition dipole, and life time of the isolated molecule have been extracted and compared to ab initio calculations.

scholarly journals Determination of ground and excited state dipole moments via electronic Stark spectroscopy: 5-methoxyindole

2016 ◽  
Vol 144 (4) ◽  
pp. 044201 ◽  
Author(s):  
Josefin Wilke ◽  
Martin Wilke ◽  
W. Leo Meerts ◽  
Michael Schmitt
Keyword(s):  
Excited State ◽  
Dipole Moments ◽  
Stark Spectroscopy ◽  
Excited State Dipole Moments

Excited-State Dipole Moments and Transition Dipole Orientations of Rotamers of 1,2-, 1,3-, and 1,4-Dimethoxybenzene

ChemPhysChem ◽  
2018 ◽  
Vol 19 (3) ◽  
pp. 307-318 ◽  
Author(s):  
Michael Schneider ◽  
Martin Wilke ◽  
Marie-Luise Hebestreit ◽  
Christian Henrichs ◽  
W. Leo Meerts ◽  
...  
Keyword(s):  
Excited State ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Excited State Dipole Moments

Ab Initio Design of Two-Photon Absorbing Materials

1999 ◽  
Vol 597 ◽  
Author(s):  
Paul N. Day ◽  
Kiet A. Nguyen ◽  
Ruth Pachter
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Photon Absorption ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Absorbing Materials

AbstractTwo-photon absorbing materials such as conjugated polyenes show promise as nonlinear optical materials. Prediction of two-photon absorption frequencies and cross-sections has been limited by the high level of ab initio calculations that must be carried out in order to accurately calculate excited state energies and transition dipole moments, by the size of many of the compounds of interest, and by the difficulty of handling condensed phase effects in the calculations. We have carried out geometry optimizations at the multi-configurational selfconsistent field level on a small polyene, hexatriene, both in the gas-phase and in solution, with the solvent effects being modeled by the effective fragment potential. The excited-state energies have been calculated by the multiconfigurational quasidegenerate perturbation theory. Transition dipole moment calculations have also been carried out, from which the two-photon absorption cross-section can be estimated. The results indicate that just one or two solvent molecules can have a large effect on the nonlinear optical properties of two-photon absorbing materials.

Ground state and excited state dipole moments of alkyl substituted para-nitroaniline derivatives

2008 ◽  
Vol 71 (4) ◽  
pp. 1355-1359 ◽  
Author(s):  
R. Dhanya ◽  
V.C. Kishore ◽  
C. Sudha Kartha ◽  
K. Sreekumar ◽  
Rani Joseph
Keyword(s):  
Excited State ◽  
Ground State ◽  
Dipole Moments ◽  
Excited State Dipole Moments
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