scholarly journals First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions

2018 ◽  
Vol 20 (9) ◽  
pp. 6121-6133 ◽  
Author(s):  
R. R. Valiev ◽  
V. N. Cherepanov ◽  
G. V. Baryshnikov ◽  
D. Sundholm
Keyword(s):  
Rate Constants ◽  
First Principles ◽  
Internal Conversion ◽  
Intersystem Crossing ◽  
Franck Condon ◽  
First Principles Method

A method for calculating the rate constants for internal-conversion (kIC) and intersystem-crossing (kISC) processes within the adiabatic and Franck–Condon (FC) approximations is proposed.

scholarly journals Calculating rate constants for intersystem crossing and internal conversion in the Franck–Condon and Herzberg–Teller approximations

2019 ◽  
Vol 21 (34) ◽  
pp. 18495-18500 ◽  
Author(s):  
Rashid R. Valiev ◽  
Victor N. Cherepanov ◽  
Rinat T. Nasibullin ◽  
Dage Sundholm ◽  
Theo Kurten
Keyword(s):  
Rate Constants ◽  
Internal Conversion ◽  
Fast Algorithms ◽  
Intersystem Crossing ◽  
Franck Condon

Effective and fast algorithms for calculating rate constants for internal conversion (IC) and intersystem crossing (ISC) in the Franck–Condon and Herzberg–Teller approximations have been developed and implemented.

Luminescence Quenching of Rhodamines by Cyclooctatetraene

1987 ◽  
Vol 42 (9) ◽  
pp. 1009-1013 ◽  
Author(s):  
P. Targowski ◽  
B. Ziętek ◽  
A. Bączyński
Keyword(s):  
Rhodamine B ◽  
Rate Constants ◽  
Internal Conversion ◽  
Rhodamine 6G ◽  
Second Order ◽  
Luminescence Quenching ◽  
Intersystem Crossing ◽  
Order Rate ◽  
Quenching Process

Cyclooctatetraene (COT) as a quencher of fluorescence of a series of Rhodamine solutions was studied. The second order rate constants for the quenching process of Rhodamine 110, Rhodamine 19 pchl., Rhodamine 6G pchl., Rhodamine 6G, Tetramethylrhodamine, Rhodamine B and Rhodamine 3B pchl. are given. It was found that COT enhances rather intersystem crossing than internal conversion.

scholarly journals First-principles calculations of anharmonic and deuteration effects on the photophysical properties of polyacenes and porphyrinoids

2020 ◽  
Vol 22 (39) ◽  
pp. 22314-22323 ◽  
Author(s):  
R. R. Valiev ◽  
R. T. Nasibullin ◽  
V. N. Cherepanov ◽  
G. V. Baryshnikov ◽  
D. Sundholm ◽  
...  
Keyword(s):  
Rate Constants ◽  
First Principles ◽  
Conversion Rate ◽  
Internal Conversion ◽  
Photophysical Properties ◽  
New Method ◽  
Lagrangian Multiplier ◽  
First Principles Calculations ◽  
Anharmonic Effects

A new method for calculating internal conversion rate constants (kIC), including anharmonic effects and using the Lagrangian multiplier technique, is proposed.

Luminescence Properties of Some Coumarins with 3:4-Fused Ring System

2000 ◽  
Vol 55 (8) ◽  
pp. 741-744
Author(s):  
Peter Nikolov ◽  
Ivan Petkova ◽  
Peter Markov
Keyword(s):  
Room Temperature ◽  
Internal Conversion ◽  
Solid Phase ◽  
Life Time ◽  
Ring System ◽  
Intersystem Crossing ◽  
Fused Ring ◽  
System 2 ◽  
Franck Condon ◽  
Fused Ring System

Abstract The photophysical characteristics of a group of coumarins with a 3:4-fused ring system (2-substitut-ed-4,5-dioxo-l,2-dihydro-4H,5H-pyrano-[3:4-c] [1]-benzopyrans) in solutions at room temperature, in frozen ethanol matrix at 77 K, in solid phase and in PVC films are reported. The low fluorescence quan-tum yield of the compounds investigated in solution is explained as a result of internal conversion from the fluorescent S2 (ππ*) state to the lower lying S1(nπ*) state. The phosphorescence with a life time in the order of seconds is connected with intersystem crossing S1 (nπ*) -T1(ππ*). The absorption Franck Condon transitions in solid phase and in PVC matrix are only weekly batochromically shifted accord-ing to solution.

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