Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck–Condon Simulation Results for the Transition State of the OH + H2O Reaction

2021 ◽  
Author(s):  
Wenjin Cao ◽  
Sotiris S. Xantheas ◽  
Xue-Bin Wang
Keyword(s):  
Transition State ◽  
Photoelectron Spectroscopy ◽  
Simulation Results ◽  
Franck Condon

Franck–Condon breakdown in core-level photoelectron spectroscopy of chemisorbed CO

1999 ◽  
Vol 315 (3-4) ◽  
pp. 194-200 ◽  
Author(s):  
A Föhlisch ◽  
J Hasselström ◽  
O Karis ◽  
P Väterlein ◽  
N Mårtensson ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Core Level ◽  
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.

A Discussion on photoelectron spectroscopy - Franck-Condon factors and autoionization in the photoelectron spectra of diatomic molecules

1970 ◽  
Vol 268 (1184) ◽  
pp. 159-162 ◽  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Photoionization Cross Section ◽  
Resonance Wavelength ◽  
Exciting Radiation ◽  
Vibrational Structure ◽  
Photoelectron Spectra ◽  
Condon Factors ◽  
Franck Condon ◽  
Characteristic Manner ◽  
Good Agreement

Distributions of calculated Franck-Condon factors for autoionizing transitions are used to illustrate the way in which the vibrational structure of the photoelectron spectrum may be extended in a characteristic manner when the wavelength of the exciting radiation coincides with a resonance in the photoionization cross section of a diatomic gas. The calculations are found to be in good agreement with resonance wavelength photoelectron spectra from O2.

Franck–Condon simulations of transition-state spectra for the OH + H2O and OD + D2O reactions

2020 ◽  
Vol 22 (36) ◽  
pp. 20685-20692
Author(s):  
Yutaro Sugiura ◽  
Toshiyuki Takayanagi
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
Hydrogen Exchange ◽  
Exchange Reactions ◽  
Reduced Dimensions ◽  
Quantum Wave ◽  
Franck Condon ◽  
Measured Transition

Quantum wave packet calculations in reduced dimensions were performed to analyze the experimentally measured transition-state spectra of the OH + H2O and OD + D2O hydrogen exchange reactions.

Quantum theory of inner sphere electron transfer reactions

1970 ◽  
Vol 23 (7) ◽  
pp. 1287 ◽  
Author(s):  
PP Schmidt
Keyword(s):  
Electron Transfer ◽  
Transition State ◽  
Bond Formation ◽  
Transfer Reactions ◽  
Reaction Sequence ◽  
Electron Transfer Reactions ◽  
Bond Forming ◽  
Inner Sphere ◽  
Franck Condon ◽  
Activated Complex

This paper reports a theory of inner sphere electron transfer reactions for which, in addition to the electron transfer, there is bond formation and/or destruction. We assume that steps in the reaction sequence which involve bond synthesis take place in intermediate activated complex states. The problem of inner sphere electron transfer is large and complicated. The theory described applies to one aspect of the problem, namely, the dynamics of simultaneous electron transfer and bond break in the transition state complex. However, we assume the intermediate complex exists in steady state equilibrium with the reactants. The theory developed in this paper reveals features important in the unimolecular decay of the transition state. In particular, the importance of the Franck-Condon restrictions on bond forming and breaking steps is demonstrated.

Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−

1988 ◽  
Vol 88 (2) ◽  
pp. 1463-1465 ◽  
Author(s):  
R. B. Metz ◽  
T. Kitsopoulos ◽  
A. Weaver ◽  
D. M. Neumark
Keyword(s):  
Transition State ◽  
Photoelectron Spectroscopy ◽  
State Region
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