scholarly journals Franck-Condon factors and r-centroids for the diatomic fluorides of germanium and silicon

2008 ◽  
Vol 73 (5) ◽  
pp. 555-560
Author(s):  
S. Kanagaprabha ◽  
Rajeswara Palanichamy ◽  
V. Sathiyabama
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Close Agreement ◽  
Band System ◽  
Potential Energy Function ◽  
Wave Functions ◽  
Integration Technique ◽  
Condon Factors ◽  
Franck Condon ◽  
Suitable Potential

A suitable potential energy function was found by analysing the potential functions proposed by Morse, Mohammad and Rafi et al. for the A2?+-X2?3/2 and B2?+-X2?3/2 band systems of GeF and the 1?-1? band system of SiF. It was found that the potential proposed by Rafi et al. is in close agreement with the Rydberg-Klein-Rees (R-K-R) potential. Using this potential, the wave functions were evaluated by the Wentzel-Kramer-Brillouin (W-K-B) method. The Franck-Condon factors and r-centroids were computed by a numerical integration technique. The results are compared with available theoretical values. The intensities of the various bands were investigated.

Structure and analysis of the B–X band system of GaO

1979 ◽  
Vol 57 (3) ◽  
pp. 496-504 ◽  
Author(s):  
B. R. Yadav ◽  
S. B. Rai ◽  
D. K. Rai
Keyword(s):  
High Resolution ◽  
Potential Energy ◽  
Electronic Spectrum ◽  
Band System ◽  
Rotational Structure ◽  
Potential Energy Curves ◽  
Molecular Constants ◽  
X Band ◽  
Condon Factors ◽  
Franck Condon

The electronic spectrum of the GaO molecule has been re-investigated in the region 3600–4200 Å The use of high resolution and dispersion permitted clear resolution of the rotational structure and the formation of head of heads in Δν = + 1 and + 2 sequences is clearly visible. The rotational analyses of the (0,0) and the (1,0) bands have been performed and more reliable molecular constants have been obtained. Intensity anomalies in the bands have been explained on the basis of the true potential energy curves and the associated Franck–Condon factors.

Franck-Condon Factors and R-Centroids for the Band System a1Π-X1Σ+ of the InH Molecule

1993 ◽  
Vol 58 (7) ◽  
pp. 1491-1494 ◽  
Author(s):  
Narayanan Rajamanickam ◽  
Thangamariappan Murali ◽  
Thangasamy Sakthivel ◽  
Manuel Fernandez Gomez ◽  
Juan Jesus Lopez Gonzalez
Keyword(s):  
Numerical Integration ◽  
Transition Probabilities ◽  
Band System ◽  
Vibrational Transition ◽  
Integration Procedure ◽  
Condon Factors ◽  
Franck Condon ◽  
Suitable Potential ◽  
Numerical Integration Procedure

The Franck-Condon factors (vibrational transition probabilities) and r-centroids have been evaluated by a numerical integration procedure for the bands of the a3Π1-X1Σ+ system of the InH molecule using a suitable potential.

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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