SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials

1978 ◽  
Vol 48 (1) ◽  
pp. 47-57 ◽  
Author(s):  
Hans-Lothar Hase ◽  
G�nther Lauer ◽  
Karl-Wilhelm Schulte ◽  
Armin Schweig
Keyword(s):  
Ionization Potentials ◽  
Valence Shell ◽  
Vertical Ionization Potentials

Photoelectron spectra and valence shell orbital structures of groups V and VI hydrides

1972 ◽  
Vol 326 (1565) ◽  
pp. 181-197 ◽  
Keyword(s):  
Vibrational Structure ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Valence Shell ◽  
Group V ◽  
Bond Angles ◽  
Vertical Ionization Potentials

Photoelectron spectra are reported for the hydrides of group v and vi elements. Vibrational structure has been observed in bands associated with all but the inner-most valence orbitals. It has been used to obtain changes in bond angles or bond distances which result from the ionization of successive molecular orbitals. Ionization from the inner (la 1 ) orbitals of the hydrides has been observed using He II 304 Å+ radiation. From these data vertical ionization potentials have been derived for all the valence orbitals of the hydrides XH, XH 2 , XH 3 and XH 4 for which the corresponding united atoms are Ne, A, Kr and Xe. Graphs of these values are used to show the effects of inner shells on the valence orbitals.

Vertical Ionization Potentials of Alkoxides in Solution

1994 ◽  
Vol 67 (2) ◽  
pp. 360-362 ◽  
Author(s):  
Kanna Sakai ◽  
Iwao Watanabe ◽  
Yu Yokoyama
Keyword(s):  
Ionization Potentials ◽  
Vertical Ionization Potentials

FREE RADICALS BY MASS SPECTROMETRY: X. THE IONIZATION POTENTIALS OF METHYL SUBSTITUTED ALLYL RADICALS

1956 ◽  
Vol 34 (3) ◽  
pp. 345-353 ◽  
Author(s):  
C. A. McDowell ◽  
F. P. Lossing ◽  
I. H. S. Henderson ◽  
J. B. Farmer
Keyword(s):  
Mass Spectrometry ◽  
Free Radicals ◽  
Electron Impact ◽  
Heat Of Formation ◽  
Ionization Potentials ◽  
Bond Dissociation Energies ◽  
Allyl Radical ◽  
Dissociation Energies ◽  
Allyl Halides ◽  
Vertical Ionization Potentials

The vertical ionization potentials of the β- and γ-methyl substituted allyl radicals as measured by electron impact are 8.03 ± 0.05 v. and 7.71 ± 0.05 v, respectively. From appearance potential data the following bond dissociation energies can be derived, assuming the dissociation processes to be free from complications:[Formula: see text]With assumptions about the structure of the ions produced by electron impact from the corresponding butenes the dissociation energies of the C4H7—H bonds in these latter compounds can be estimated, and the heats of formation of the corresponding radicals derived, namely:[Formula: see text]From data on the allyl halides we evaluate the heat of formation of the allyl radical to be:[Formula: see text]

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