Theoretical Determination of the Franck-Condon Factors for Intersystem Crossing Kinetics

2021 ◽  
Author(s):  
Chen Ziyong ◽  
Jun Yang ◽  
Deng Zexiang
Keyword(s):  
Intersystem Crossing ◽  
Theoretical Determination ◽  
Condon Factors ◽  
Franck Condon

Effects of Pressure and Temperature on the Fluorescence Quantum Yield of N-Methylacridone in Solution Interpreted in Terms of the Eyring Transition-StateTheory

1981 ◽  
Vol 36 (5) ◽  
pp. 489-493
Author(s):  
H.-D. Brauer ◽  
R. Schmidt ◽  
B. Hammerich
Keyword(s):  
Quantum Yield ◽  
Fluorescence Quantum Yield ◽  
Energy Gap ◽  
State Theory ◽  
Intersystem Crossing ◽  
Thermally Activated ◽  
Elevated Pressures ◽  
Condon Factors ◽  
Positive Volume ◽  
Franck Condon

Abstract The influence of temperatur and pressure on the fluorescence quantum yield of N-methylacridone (9,10-dihydro-9-oxo-10-methyl-acridine) in toluene in the range of 283-313 K and 1 bar to 2.5 kbar, respectively, has been investigated. Treatment of the data in terms of the Eyring transition-state theory leads to a consistent interpretation of the observed effect. The unusually large increase of the quantum yield with increasing pressure is attributed to a positive volume of activation, ⊿V≠, for the thermally activated S1-T2 intersystem crossing which is known to be the only deactivation process (of the Si-state) competing with fluorescence. Comparison of the values for ⊿H≠, the activation enthalpy of this process, determined at various pressures, indicates a decrease in ⊿H≠ at elevated pressures. Since ⊿H≠ can be associated with the S1-T2 energy gap involved in intersystem crossing, this result further confirms the conclusion that the change in Franck-Condon factors alone cannot account for the decrease in the intersystem crossing rate with increasing pressure.

scholarly journals Emulating optical cycling centers in polyatomic molecules

2019 ◽  
Vol 2 (1) ◽  
Author(s):  
Ming Li ◽  
Jacek Kłos ◽  
Alexander Petrov ◽  
Svetlana Kotochigova
Keyword(s):  
Potential Energy Surfaces ◽  
Optical Transition ◽  
Electronic States ◽  
Condon Factors ◽  
Quantitative Understanding ◽  
Bending Modes ◽  
Energy Surfaces ◽  
Franck Condon ◽  
Structure Calculations

AbstractAn optical cycling center (OCC) is a recently coined term to indicate two electronic states within a complex quantum object that can repeatedly experience optical laser excitation and spontaneous decay, while being well isolated from its environment. Here we present a quantitative understanding of electronic, vibrational, and rotational excitations of the polyatomic SrOH molecule, which possesses a localized OCC near its Sr atom. In particular, we describe the vibrationally dependent trends in the Franck–Condon factors of the bending and stretching modes of the molecular electronic states coupled in the optical transition. These simulations required us to perform electronic structure calculations of the multi-dimensional potential energy surfaces of both ground and excited states, the determination of vibrational and bending modes, and corresponding Franck–Condon factors. We also discuss the extent to which the optical cycling center has diagonal Franck–Condon factors.

RKR Potential, FCF and Mixing Coefficients of the A1 Σu+ and b3Πu States of Na2

1990 ◽  
Vol 45 (6) ◽  
pp. 795-798 ◽  
Author(s):  
O. Babaky ◽  
K. Hussein
Keyword(s):  
Fourier Transform ◽  
Orbit Interaction ◽  
Fourier Transform Spectrometer ◽  
Spin Orbit ◽  
Mixing Coefficients ◽  
Vibrational Levels ◽  
Condon Factors ◽  
Franck Condon ◽  
Potential Curves

AbstractA study of the spin-orbit interaction between the A1Σu+ and b3Πu states of Na2 , based on the collision-induced transitions (2) 1Σ g →A1Σu+ recorded with a high resolution Fourier transform spectrometer, had led to the determination of the deperturbed constants of the A1Σu+ and b3Πu states [1]. From these constants the Rydberg-Klein-Rees (RKR) potential curves for the A1Σu+ (0≦v≦ 15) and b3Πu (0 ≦ v ≦ 25) states and the Franck-Condon factors (FCF) within the range of vibrational levels involved in the interaction of these two states are calculated, together with the mixing coefficients for the pair (A1Σu+)v=4 - (b3Πu)v=10.

Improved Spectroscopic Data Synthesis for I2(B3ΠOu+) and Predictions of J Dependence for B(3ΠOu+)–X(1Σg+) Transition Intensities

1973 ◽  
Vol 51 (15) ◽  
pp. 1664-1677 ◽  
Author(s):  
J. David Brown ◽  
George Burns ◽  
Robert J. Le Roy
Keyword(s):  
Spectroscopic Data ◽  
Population Distribution ◽  
Intermolecular Potential ◽  
Molecular Constants ◽  
Wide Range ◽  
Vibrational Levels ◽  
Condon Factors ◽  
Vibrational Bands ◽  
Franck Condon

Some new techniques are introduced in a reanalysis of the spectroscopic data for I2(B3ΠOu+)to obtain a more complete and internally consistent set of molecular constants, and an RKR potential curve. In particular, attention is focussed on the determination of reliable high-order rotational constants (Dν, Hν, etc.) for highly excited vibrational levels. The ensuing intermolecular potential for this state is then used together with a known ground-state curve in a study of the J dependence of Franck-Condon factors for discrete B(3ΠOu+)–X(1Σg+) transitions over a wide range of ν and J. It is concluded that at the temperatures 1000–2000 °K routinely achieved in shock-tube experiments, the intensity of most vibrational bands will vary drastically as J ranges across the half-width of the thermal rotational population distribution.

Theoretical progress in the H2+ molecular ion: towards electron to proton mass ratio determinationThis paper was presented at the International Conference on Precision Physics of Simple Atomic Systems, held at École de Physique, les Houches, France, 30 May – 4 June, 2010.

2011 ◽  
Vol 89 (1) ◽  
pp. 103-107 ◽  
Author(s):  
J.-Ph. Karr ◽  
L. Hilico ◽  
V. I. Korobov
Keyword(s):  
High Resolution ◽  
Mass Ratio ◽  
Theoretical Determination ◽  
Atomic Systems ◽  
The Road ◽  
Theoretical Progress ◽  
Proton Mass ◽  
Accuracy Level ◽  
Ratio Determination

High resolution ro-vibrational spectroscopy of H 2+ or HD+ can lead to a significantly improved determination of the electron to proton mass ratio me/mp if the theoretical determination of transition frequencies becomes sufficiently accurate. We report on recent theoretical progress in the description of the hyperfine structure of H 2+ , as well as first steps in the evaluation of radiative corrections at order mα7. Completion of the latter calculation should allow us to reach the projected 10−10 accuracy level and open the road to mass ratio determination.

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