Franck–Condon factors in studies of dynamics of chemical reactions. V. Simple construction of quasiadiabatic potential energy surfaces and numerical evaluation of Franck–Condon integrals

1979 ◽  
Vol 70 (5) ◽  
pp. 2414-2424 ◽  
Author(s):  
Carlos L. Vilá ◽  
James L. Kinsey ◽  
John Ross ◽  
G. C. Schatz
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Numerical Evaluation ◽  
Simple Construction ◽  
Condon Factors ◽  
Energy Surfaces ◽  
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.

Potential Energy Surfaces of Chemical Reactions

1983 ◽  
pp. 221-241 ◽  
Author(s):  
K. Morokuma ◽  
S. Kato ◽  
K. Kitaura ◽  
S. Obara ◽  
K. Ohta ◽  
...  
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Potential Energy Surfaces for Metal-Assisted Chemical Reactions

2011 ◽  
Author(s):  
Tiziana Marino ◽  
Maria del Carmen Michelini ◽  
Nino Russo ◽  
Emilia Sicilia ◽  
Marirosa Toscano
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces
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