Influence of the fine-structure interaction and of the g-tensor anisotropy on the ESR lineshape of triplet excitons in molecular crystals with two molecules in the unit cell

1976 ◽  
Vol 16 (4) ◽  
pp. 425-437 ◽  
Author(s):  
P. Reineker
Keyword(s):  
Fine Structure ◽  
Molecular Crystals ◽  
Unit Cell ◽  
Structure Interaction ◽  
Triplet Excitons

Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form

2006 ◽  
Vol 2 (4) ◽  
pp. 205-219
Author(s):  
Marek Boczar ◽  
Łukasz Boda ◽  
Marek J. Wójcik
Keyword(s):  
Hydrogen Bonds ◽  
High Frequency ◽  
Molecular Crystals ◽  
Low Frequency ◽  
Unit Cell ◽  
Fermi Resonance ◽  
Bending Vibrations ◽  
Theoretical Simulation ◽  
Stretching Vibrations ◽  
Centrosymmetric Dimers

Theoretical model for vibrational interactions in the hydrogen bonds in molecular crystals with four molecules forming two centrosymmetric dimers in the unit cell is presented. The model takes into account anharmonic-type couplings between the high-frequency N-H(D) and the low-frequency N•••O stretching vibrations in each hydrogen bond, resonance interactions (Davydov coupling) between equivalent hydrogen bonds in each dimer, resonance interdimer interactions within an unit cell and Fermi resonance between the N-H(D) stretching fundamental and the first overtone of the N-H(D) in-plane bending vibrations. The vibrational Hamiltonian, selection rules, and expressions for the integral properties of an absorption spectrum are derived. The model is used for theoretical simulation of the νs stretching bands of 1-methylthymine and its ND derivative at 300 K. The effect of deuteration is successfully reproduced by our model.

Delayed-fluorescence ODMR and EPR studies of triplet excitons in charge-transfer molecular crystals

1983 ◽  
Vol 77 (2) ◽  
pp. 233-241 ◽  
Author(s):  
Giancarlo Agostini ◽  
Carlo Corvaja ◽  
Giovanni Giacometti ◽  
Luigi Pasimeni
Keyword(s):  
Charge Transfer ◽  
Molecular Crystals ◽  
Delayed Fluorescence ◽  
Triplet Excitons

Spin relaxation of triplet excitons in molecular crystals

1983 ◽  
Vol 28 (9) ◽  
pp. 4963-4969 ◽  
Author(s):  
N. F. Berk ◽  
J. Rosenthal ◽  
L. Yarmus
Keyword(s):  
Spin Relaxation ◽  
Molecular Crystals ◽  
Triplet Excitons
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