The D state of I2: a case study of statistical error propagation in the computation of RKR potential curves, spectroscopic constants, and Franck–Condon factors

2003 ◽  
Vol 217 (2) ◽  
pp. 212-221 ◽  
Author(s):  
Joel Tellinghuisen
Keyword(s):  
Error Propagation ◽  
Statistical Error ◽  
Spectroscopic Constants ◽  
Condon Factors ◽  
Franck Condon ◽  
Potential Curves

scholarly journals Calculating Franck Condon Factor and Potential Curves for X2Σ+-A2Π System of BeBr Molecule

2015 ◽  
Vol 52 ◽  
pp. 5-10
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Excited State ◽  
Potential Function ◽  
Dissociation Energy ◽  
Ground State ◽  
Spectroscopic Properties ◽  
Spectroscopic Constants ◽  
Condon Factor ◽  
Condon Factors ◽  
Franck Condon ◽  
Potential Curves

The present work concerns by study of spectroscopic properties for Beryllium monobromide BeBr. Franck Condon Factor of BeBr molecule had been calculated theoretically for ground state X2Σ+ and excited state A2Π by special integrals by depending on spectroscopic constants for this molecule. The Dissociation energy and potential curves of this molecule is studied in this work by using Hua potential function, the results of potential curves and Franck Condon Factors converge with other researchers results.

Further Analyses of Infrared 1Π → 1Σ Bands of 89Y127I: New Spectroscopic Data on States up to υ"=7 and υ'=4

1984 ◽  
Vol 39 (1) ◽  
pp. 27-31 ◽  
Author(s):  
A. Bernard ◽  
R. Gravina
Keyword(s):  
Spectroscopic Data ◽  
Molecular Constants ◽  
Dense Structure ◽  
Normal Distributions ◽  
Synthetic Spectra ◽  
Condon Factors ◽  
Emission System ◽  
Franck Condon ◽  
Potential Curves ◽  
Rms Errors

This paper deals with the extension of a recent study of the infrared 1Π → 1Σ emission system of the YI molecule (1). Thanks to the extreme regularity of the structure, rotational analyses can be completed for the previous 3-1, 2-0, 1-0, 0-0 and 0-1 bands and extended to 11 more bands detected step by step from their synthetic spectra (owing to the extremely dense structure). A unique and consistent set of accurate rotational constants is derived for both states, up to the levels υ" = 7 and υ' = 4, from the reduction of 5772 line wavenumbers in the bands 3-1, 2-0, 1-0, 0-0. 0-1. 0-2, 1-3, 2-4, 2-5, 3-6 and 4-7, the υ-connected bands being fitted simultaneously. The 57 estimated constants allow to reproduce the observed spectra with typical weighted rms errors between 4 and 5 mK. When using these constants to generate the bands 2-1, 1-2, 3-3, 1-4 and 3-5, ~1300 lines can be picked out whose experimental positions relatively to the predicted ones correspond to quite equivalent rms errors with nearly normal distributions of the residuals, therefore ensuring the reliability of the analysis. Molecular constants at equilibrium are derived; improvments are significant, particularly for vibration. Franck-Condon factors and r-centroïds appropriate to RKR potential curves are given. The observed bands correspond to those which are predicted to be the strongest ones in each υ'-progression.

The spectroscopy of H2CS. 1. CS stretch potential curves for singlet states of planar H2CS, obtained by ab initio multireference CI methods

1995 ◽  
Vol 73 (1-2) ◽  
pp. 18-34 ◽  
Author(s):  
M. R. J. Hachey ◽  
F. Grein
Keyword(s):  
Dipole Moments ◽  
Oscillator Strengths ◽  
Excitation Energies ◽  
Valence States ◽  
Singlet States ◽  
Symmetry Species ◽  
Condon Factors ◽  
Combination Modes ◽  
Franck Condon ◽  
Potential Curves

For planar H2CS, (C2ν), the CS stretch potential curves were obtained for the four to six lowest singlet states of each symmetry species by using multireference CI methods. Included were the (n, 4s), (n, 4p), (n, 3d), (π, 4s), and (π, 4p) Rydberg as well as the (n, π*), (π, π*), (σ, π*), (n, σ*), (n0, π*2), and (nπ, π*2) valence states. Vertical and adiabatic excitation energies, equilibrium CS distances, vibrational frequencies for the CS stretching mode, dipole moments, oscillator strengths, and Franck–Condon factors were evaluated and found to be in good agreement with known experimental data. The role of the 1(π, π*) state that diabatically crosses all 1A1 states, including the n2 ground-state configuration, causing many interactions with other states, has been given special attention. The following reassignments and predictions are of interest. (i) A switch of Ẽ and [Formula: see text], with 1A1(n, 4py) corresponding to the Ẽ bands and 1B2(n, 4pz) corresponding to the [Formula: see text] bands is suggested, based on the energetic ordering. (ii) Because of strong Franck–Condon factors, hot bands are suggested to play an important role in the analysis of the CS stretch progression of [Formula: see text]. (iii) The [Formula: see text] system, only studied in low resolution, is predicted to have high intensity and be perturbed due to the crossing of (π, π*) with (n, 4py) in the vertical region. The CS stretch bands should be observable. (iv) Observed combination modes in the [Formula: see text] system may be due to vibronic mixing of (π, π*) with (σ, π*).

Low-lying electronic states of CuBr

2001 ◽  
Vol 79 (2-3) ◽  
pp. 299-343 ◽  
Author(s):  
T Hirao ◽  
P F Bernath
Keyword(s):  
Fourier Transform ◽  
Electronic States ◽  
Buffer Gas ◽  
Fourier Transform Spectrometer ◽  
Molecular Constants ◽  
Expansion Formula ◽  
Condon Factors ◽  
Mass Dependent ◽  
Franck Condon ◽  
Potential Curves

The A1Π – X1Σ+ and B1Σ+ – X1Σ+ transitions of copper monobromide, CuBr, were recorded with a Fourier transform spectrometer. The emission was generated by using a hollow cathode discharge of Ar buffer gas and a mixture of Cu and CuBr powders. The mass-dependent Dunham expansion formula was used to obtain improved molecular constants for the ground, A and B states. These molecular constants provided RKR potential curves and Franck–Condon factors for the A–X and B–X transitions.PACS No. 35.80 transitions. PACS No. 35.80

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.

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.

Rotational Dependence of Franck–Condon Factors in the System of 24Mg2

1972 ◽  
Vol 50 (14) ◽  
pp. 1648-1651 ◽  
Author(s):  
W. J. Balfour ◽  
R. F. Whitlock
Keyword(s):  
Excellent Agreement ◽  
Condon Factors ◽  
Franck Condon ◽  
Potential Curves

The rotational dependence of the Franck–Condon factors in the A–X system of Mg2 has been calculated using RKR potential curves. Excellent agreement is found between theoretical and experimental intensity distributions.

Chemiluminescent NiO* emissions: band systems and spectral simulation

2011 ◽  
Vol 89 (8) ◽  
pp. 869-874 ◽  
Author(s):  
R.L. Gattinger ◽  
W.F.J. Evans ◽  
E.J. Llewellyn
Keyword(s):  
High Resolution ◽  
Simulation Model ◽  
Vibrational Level ◽  
Near Infrared ◽  
Band System ◽  
Spectral Band ◽  
Spectroscopic Constants ◽  
Spectral Simulation ◽  
Condon Factors ◽  
Franck Condon

Following the renewed interest in metal oxide emissions in the night airglow, high-resolution laboratory observations of NiO* in the visible and near-infrared regions of the spectrum are reviewed, and approximate spectroscopic constants are derived to augment those already available in the literature. A preliminary spectral band simulation model is developed for the relevant NiO systems. Franck–Condon factors, calculated using the preliminary spectroscopic constants, are used in the model to conduct an iterative comparison with low-resolution NiO* chemiluminescent emissions observed in the laboratory. Relative vibrational level populations are estimated, and shortcomings of the model are noted. The existence of a new NiO band system is also suggested.

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