Franck–Condon Factors for the Ã←X̃ Transition of Ammonia with Anharmonic Potential Functions for the Ground and Excited States

1970 ◽  
Vol 53 (3) ◽  
pp. 903-911 ◽  
Author(s):  
William R. Harshbarger
Keyword(s):  
Excited States ◽  
Potential Functions ◽  
Anharmonic Potential ◽  
Condon Factors ◽  
Franck Condon

Geometry Relaxations After Inner-Shell Excitations and Ionizations

2008 ◽  
Vol 73 (6-7) ◽  
pp. 771-785 ◽  
Author(s):  
Masahiro Ehara ◽  
Hiroshi Nakatsuji
Keyword(s):  
Excited States ◽  
Excitation Spectrum ◽  
Molecular Geometry ◽  
Length Change ◽  
Core Hole ◽  
Quantum Numbers ◽  
Condon Factors ◽  
Experimental Values ◽  
Franck Condon ◽  
Equilibrium Geometries

The geometry relaxations due to the inner-shell excitations and ionizations have been studied by the SAC-CI method. The characteristic molecular geometry changes were predicted for the core-hole states of CH4, NH3, H2O and HF: the calculated CH bond length change agrees well with the result simulated by the observed spectrum. The C1s excitation spectrum of CH4 was also investigated for the Rydberg states of the principal quantum numbers n = 3, 4 and 5. The potential energy curves of the dipole-allowed excited states were calculated for the totally symmetric stretching mode. The vibrational structure and Franck-Condon factors for the C1s excitation spectrum were well reproduced, which shows that the equilibrium geometries of the excited states were accurately evaluated. The geometries of the inner-shell π* excited states of N2O and CO2 were also examined. The calculated geometries of these states qualitatively agreed with the experimental values of the corresponding equivalent-core molecules.

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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