Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1Ag ↔ A1B1u absorption and fluorescence spectra of perylene

2014 ◽  
Vol 141 (8) ◽  
pp. 084106 ◽  
Author(s):  
Chen-Wen Wang ◽  
Ling Yang ◽  
Chaoyuan Zhu ◽  
Jian-Guo Yu ◽  
Sheng-Hsien Lin
Keyword(s):  
Fluorescence Spectra ◽  
Harmonic Oscillators ◽  
Absorption And Fluorescence Spectra ◽  
Condon Factors ◽  
Franck Condon

Franck-Condon factors for multidimensional harmonic oscillators

1998 ◽  
Vol 228 (1-3) ◽  
pp. 227-240 ◽  
Author(s):  
Per-Åke Malmqvist ◽  
Niclas Forsberg
Keyword(s):  
Harmonic Oscillators ◽  
Condon Factors ◽  
Franck Condon

scholarly journals Theoretical Investigations of Photoionization Efficiency of Naphthalene

2019 ◽  
Author(s):  
Chih-Hao Chin ◽  
Tong Zhu ◽  
John ZH Zhang
Keyword(s):  
Electronic Transition ◽  
Density Functional ◽  
Molecular Beam ◽  
Density Functional Theory Calculations ◽  
Harmonic Oscillators ◽  
Equilibrium Geometry ◽  
Complete Active Space ◽  
Adiabatic Representation ◽  
Condon Factors ◽  
Franck Condon

The equilibrium geometry and 48 vibrational normal-mode frequencies of the neutral and cationic ground state and the cationic first excited states of naphthalene isomers were calculated and characterized in the adiabatic representation by using the complete active space self-consistent field (CASSCF) and second order perturbation theory (CASPT2). Photoionization-efficiency (PIE) spectrum of molecular beam conditions in energy range 8 - 11 eV were determined by Kaiser et al. and they were analyzed using time-dependent density functional theory calculations (TDDFT). CASSCF calculations and PIE spectra simulations by one-photon excitation equations were used to optimize the cationic excited (D1) and neutral ground (S0) state structures of naphthalene isomers. The photoionization-efficiency curve was attributed to the S0  D1 electronic transition in naphthalene, and a curve origin was used at 8.14 eV. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. The displaced harmonic oscillator approximation and Franck-Condon approximation were used to simulate the PIE curve of the D1  S0 transition of naphthalene, and the main vibronic transitions were assigned for the ππ* state. It shows that the vibronic structures were dominated by one of the xxx active totally symmetric modes, with v8 being the most crucial. This indicates that the electronic transition of the D1 state calculated in the adiabatic representation effectively includes a contribution from the adiabatic vibronic coupling through Franck-Condon factors perturbed by harmonic oscillators. The present method can adequately reproduce experimental PIE curve in the molecular beam condition.

The absorption and fluorescence spectra of 4-(3-methoxybenzylidene)-2-methyl-oxazalone interpreted by Franck–Condon simulation in various pH solvent environments

2020 ◽  
Vol 22 (31) ◽  
pp. 17559-17566 ◽  
Author(s):  
Yu-Hui Liu ◽  
Ya-Jing Peng ◽  
Hang Su ◽  
Chaoyuan Zhu ◽  
Sheng-Hsien Lin
Keyword(s):  
Excited State ◽  
Fluorescence Spectra ◽  
Absorption And Fluorescence Spectra ◽  
Excited State Dynamics ◽  
Water Ph ◽  
Franck Condon

The excited state dynamics of m-MeOBDI in acidic methanol–water (pH = 0.6) investigated through FC simulation interpretation.

Die Schwingungsstruktur der Shpolskii-Spektren von Anthracen, 9-Methyl-und 9,10-Dimethylanthracen in n-Hexan bei 77 K. I. Fluoreszenz / The Vibronic Structure of Shpolskii Spectra of Anthracene, 9-Methyl- and 9,10-Dimethylanthracene in n-Hexane at 77 K I. Fluorescene

1979 ◽  
Vol 34 (1) ◽  
pp. 105-113 ◽  
Author(s):  
Ch. Jung ◽  
A. Kawski ◽  
M. I. Żukowska
Keyword(s):  
Fluorescence Spectra ◽  
Singlet State ◽  
Methyl Groups ◽  
Excited Singlet ◽  
Normal Coordinates ◽  
Pi Method ◽  
Out Of Plane ◽  
Condon Factors ◽  
Franck Condon ◽  
Equilibrium Geometries

Abstract The fluorescence spectra of anthracene, 9-methyl- and 9,10-dimethylanthracene in n-hexane at 77 K were measured. The Franck-Condon-Factors are evaluated using equilibrium geometries, vibrational frequencies and normal coordinates of the molecules in the ground and first excited singlet state which were calculated by the QCFF/PI-method. These results are then compared with experimentally determined frequencies and estimated intensities. The new vibronic lines in the fluorescence spectra of the methylated anthracenes correspond to totally symmetric vibrations, up to 1000 cm-1 originated mostly by mixing with out-of-plane vibrations of the atoms of the anthracene skeleton. Above 1000 cm-1 these vibrations which have greater projections of their normal coordinates on the internal coordinates of the methyl groups, are not visible as vibronic lines in the fluorescence spectra. The multiplet structures of the O-O-transitions are ascertained.

Analysis of laser-induced fluorescence spectra of the (″)–(″) transition with calculated Franck–Condon factors of CH2CFO

1998 ◽  
Vol 298 (1-3) ◽  
pp. 93-100 ◽  
Author(s):  
Makoto Yamaguchi ◽  
Masashi Furubayashi ◽  
Satoshi Inomata ◽  
Nobuaki Washida
Keyword(s):  
Fluorescence Spectra ◽  
Laser Induced Fluorescence ◽  
Condon Factors ◽  
Franck Condon

scholarly journals Theoretical Investigations of Photoionization Efficiency of Naphthalene

2019 ◽  
Author(s):  
Chih-Hao Chin ◽  
Tong Zhu ◽  
John ZH Zhang
Keyword(s):  
Electronic Transition ◽  
Density Functional ◽  
Molecular Beam ◽  
Density Functional Theory Calculations ◽  
Harmonic Oscillators ◽  
Equilibrium Geometry ◽  
Complete Active Space ◽  
Adiabatic Representation ◽  
Condon Factors ◽  
Franck Condon

The equilibrium geometry and 48 vibrational normal-mode frequencies of the neutral and cationic ground state and the cationic first excited states of naphthalene isomers were calculated and characterized in the adiabatic representation by using the complete active space self-consistent field (CASSCF) and second order perturbation theory (CASPT2). Photoionization-efficiency (PIE) spectrum of molecular beam conditions in energy range 8 - 11 eV were determined by Kaiser et al. and they were analyzed using time-dependent density functional theory calculations (TDDFT). CASSCF calculations and PIE spectra simulations by one-photon excitation equations were used to optimize the cationic excited (D1) and neutral ground (S0) state structures of naphthalene isomers. The photoionization-efficiency curve was attributed to the S0  D1 electronic transition in naphthalene, and a curve origin was used at 8.14 eV. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. The displaced harmonic oscillator approximation and Franck-Condon approximation were used to simulate the PIE curve of the D1  S0 transition of naphthalene, and the main vibronic transitions were assigned for the ππ* state. It shows that the vibronic structures were dominated by one of the xxx active totally symmetric modes, with v8 being the most crucial. This indicates that the electronic transition of the D1 state calculated in the adiabatic representation effectively includes a contribution from the adiabatic vibronic coupling through Franck-Condon factors perturbed by harmonic oscillators. The present method can adequately reproduce experimental PIE curve in the molecular beam condition.

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