ChemInform Abstract: Vibrational Analysis and Calculation of Franck-Condon Factors for the Vinoxy Radical X(2A′′) and B(2A′′) States.

ChemInform ◽  
2010 ◽  
Vol 22 (1) ◽  
pp. no-no
Author(s):  
M. YAMAGUCHI ◽  
T. MOMOSE ◽  
T. SHIDA
Keyword(s):  
Vibrational Analysis ◽  
Condon Factors ◽  
Franck Condon

Abinitio SCF and MRD-CI description of the A2A′ – X2A″ transition of the as yet unknown HNCl molecule

1985 ◽  
Vol 63 (11) ◽  
pp. 3264-3268 ◽  
Author(s):  
Britta L. Schürmann ◽  
Robert J. Buenker
Keyword(s):  
Ground State ◽  
Mode Coupling ◽  
Vibrational Analysis ◽  
Electronic States ◽  
Oscillator Strengths ◽  
Fundamental Frequencies ◽  
Condon Factors ◽  
Franck Condon ◽  
Linear Geometry ◽  
Made In

Abinitio potential curves of the X2A″ ground state and the first excited A2A′ state (2Π in linear geometry) of HNCl are calculated employing multi-reference single- and double-excitation configuration interaction in order to aid in the search for this system experimentally. A vibrational analysis (frequencies and Franck–Condon factors) of the A2A′ – X2A″ transition is undertaken by neglecting coupling between the various modes. Diagonal and off-diagonal force constants together with the fundamental frequencies have been calculated by including mode coupling for both electronic states, and oscillator strengths and radiative lifetimes are also obtained. Comparison with theoretical and experimental results for other isovalent systems is also made in order to establish trends in this group of HAB systems.

Analysis of singlet and triplet systems of yttrium hydride, YH and YD

1977 ◽  
Vol 55 (15) ◽  
pp. 1322-1334 ◽  
Author(s):  
A. Bernard ◽  
R. Bacis
Keyword(s):  
Hollow Cathode ◽  
Vibrational Analysis ◽  
Rotational Analysis ◽  
Molecular Constants ◽  
Negative Glow ◽  
Electronic Band ◽  
Condon Factors ◽  
Composite Wall ◽  
Yttrium Hydride ◽  
Franck Condon

Six new electronic band systems, ascribed to YH, have been observed in emission in the negative glow of a 'composite wall' hollow cathode lamp. Five of the similar systems of YD have also been observed. They appear between 4500 and 9000 Å. The vibrational analysis and observation of the related isotope effect permitted us to distinguish and partially classify these systems. Rotational analysis made it possible to identify the corresponding transitions as 3Φ → 3Δ, (1Π, 1Σ) → 1Σ, and (1Σ, 1Δ) → 1Π.Rotational constants of the ν = 0 states are given in this paper. Moreover, equilibrium molecular constants derived from the rotational study of a number of bands, namely (0, 0) and (1, 1) of YH and (1, 0), (2, 1), (3, 2), (0, 0), (1, 1), (2, 2), and (0, 1) of YD, are given for the states of the 1Σ → 1Σ transition. Franck–Condon factors of this system are estimated.

Identification of the photoelectron spectra of HFCS via computing Franck–Condon factors

2021 ◽  
pp. 113393
Author(s):  
Jia-Lin Chang ◽  
Wen-Hsin Kuo ◽  
Yun-Jhu Huang ◽  
Mu-Fong Chang ◽  
Jui-Yang Huang ◽  
...  
Keyword(s):  
Photoelectron Spectra ◽  
Condon Factors ◽  
Franck Condon

THEORETICAL TRANSITION PROBABILITIES FOR THE $\tilde{A}^{2}A_{1} -\tilde{X}^{2}B_{1}$ SYSTEM OF H2O+ AND D2O+ AND RELATED FRANCK–CONDON FACTORS BASED ON GLOBAL POTENTIAL ENERGY SURFACES

2005 ◽  
Vol 04 (01) ◽  
pp. 225-245 ◽  
Author(s):  
IKUO TOKUE ◽  
KATSUYOSHI YAMASAKI ◽  
SATOSHI MINAMINO ◽  
SHINKOH NANBU
Keyword(s):  
Potential Energy ◽  
Photoelectron Spectroscopy ◽  
Potential Energy Surfaces ◽  
Least Squares Method ◽  
Transition Probabilities ◽  
Three Dimensional ◽  
Equilibrium Geometry ◽  
Condon Factors ◽  
Energy Surfaces ◽  
Franck Condon

To elucidate the ionization dynamics, in particular the vibrational distribution, of H 2 O +(Ã) produced by photoionization and the Penning ionization of H 2 O and D 2 O with He *(2 3S) atoms, Franck–Condon factors (FCFs) were given for the [Formula: see text] ionization, and the transition probabilities were presented for the [Formula: see text] emission. The FCFs were obtained by quantum vibrational calculations using the three-dimensional potential energy surfaces (PESs) of [Formula: see text] and [Formula: see text] electronic states. The global PESs were determined by the multi-reference configuration interaction calculations with the Davidson correction and the interpolant moving least squares method combined with the Shepard interpolation. The obtained FCFs exhibit that the [Formula: see text] state primarily populates the vibrational ground state, as its equilibrium geometry is almost equal to that of [Formula: see text], while the bending mode (ν2) is strongly enhanced for the H 2 O +(Ã) state; the maximums in the population of H 2 O + and D 2 O + are approximately v2 = 11–12 and 15–17, respectively. These results are consistent with the distributions observed by photoelectron spectroscopy. Transition probabilities for the [Formula: see text] system of H 2 O + and D 2 O + show that the bending progressions consist primarily of the [Formula: see text] emission, with combination bands from the (1, v′2 = 4–8, 0) level being next most important.

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