scholarly journals Erratum: “The vibrational progressions of the N → V electronic transition of ethylene: A test case for the computation of Franck-Condon factors of highly flexible photoexcited molecules” [J. Chem. Phys. 125, 194308 (2006)]

2013 ◽  
Vol 139 (15) ◽  
pp. 159902 ◽  
Author(s):  
Raffaele Borrelli ◽  
Andrea Peluso
Keyword(s):  
Electronic Transition ◽  
Chem Phys ◽  
Test Case ◽  
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.

AN EXPERIMENTAL STUDY OF THE BAND INTENSITIES IN THE CN RED SYSTEM

1958 ◽  
Vol 36 (1) ◽  
pp. 127-133 ◽  
Author(s):  
R. N. Dixon ◽  
R. W. Nicholls
Keyword(s):  
Experimental Study ◽  
Carbon Tetrachloride ◽  
Electronic Transition ◽  
Transition Moment ◽  
Active Nitrogen ◽  
Electronic Transition Moment ◽  
System A ◽  
Condon Factors ◽  
Franck Condon

Experimental band intensities in the CN red system, A (2Πi) →X(2Σ+), have been measured using an active nitrogen – carbon tetrachloride source. Using calculated Franck–Condon factors qν′ν″ the electronic transition moment Re(r) is found to vary little over the range 1.04 < r < 1.27 Å.

Variation of the Electronic Transition Moment and the Effective Vibrational Temperature in 4800–6700-Å System of MnO Molecule

1971 ◽  
Vol 25 (5) ◽  
pp. 554-556
Author(s):  
Prem Shankar Dube ◽  
A. K. Chaudhry ◽  
G. D. Baruah ◽  
D. K. Rai
Keyword(s):  
Electronic Transition ◽  
Vibrational Temperature ◽  
Transition Moment ◽  
Electronic Transition Moment ◽  
Straight Line ◽  
Condon Factors ◽  
Effective Vibrational Temperature ◽  
Franck Condon ◽  
Photographic Photometry

The 4800–6700-Å system of MnO has been excited in an arc. Using the photographic photometry, the relative band intensities have been measured. The data were interpreted with the aid of Franck-Condon factors and r centroids. The electronic transition moment is found to vary according to the relation Re(r) = const (1- 3.192 r + 1.99 r2), where 1.736≤ r≤ 1.90 Å. The slope of the straight line plot of log ∑ v″ I/v4 against G'(ν') for ν' progression gives an estimate of effective vibrational temperature to be 3860 K.

The visible band systems of GeH+ and GeD+ in the helium afterglow

1986 ◽  
Vol 64 (10) ◽  
pp. 1374-1378 ◽  
Author(s):  
Sumio Yamaguchi ◽  
Masaharu Tsuji ◽  
Yukio Nishimura
Keyword(s):  
Electronic Transition ◽  
Transition Moment ◽  
Spectroscopic Constants ◽  
Electronic Transition Moment ◽  
Visible Band ◽  
Condon Factors ◽  
First Time ◽  
Franck Condon ◽  
Morse Potentials ◽  
Higher Sensitivity

The [Formula: see text] intercombination bands of GeH+ and GeD+ have been observed from the helium afterglow reactions of GeH4 and GeD4, respectively. Only the (0,0) band of [Formula: see text] had been rotationally analyzed before; the higher sensitivity of the new measurements made possible the rotational analyses of four weaker bands. Eleven bands of [Formula: see text] were observed for the first time, and rotational analyses were made of five dominant bands. By using isotope relationships, we obtained detailed spectroscopic constants for the [Formula: see text] and X1Σ+ states of GeH+ and GeD+. Franck–Condon factors and r centroids of the [Formula: see text] transitions of GeH+ and GeD+ have been calculated on the basis of Morse potentials. The dependence of the electronic transition moment on the r centroid and the relative vibrational populations of [Formula: see text] and [Formula: see text] have been estimated.

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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