Methyl- and dimethylketene: He I photoelectron spectra and vertical ionization potentials calculated by using perturbation corrections to Koopmans' theorem

1984 ◽  
Vol 88 (8) ◽  
pp. 1479-1481 ◽  
Author(s):  
D. P. Chong ◽  
N. P. C. Westwood ◽  
S. R. Langhoff
Keyword(s):  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Koopmans Theorem ◽  
Vertical Ionization Potentials

A Discussion on photoelectron spectroscopy - Photoelectron studies of boron compounds I. Diborane, borazine and B-trifluoroborazine

1970 ◽  
Vol 268 (1184) ◽  
pp. 97-109 ◽  
Keyword(s):  
Fine Structure ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Energy Separation ◽  
Hydrogen Bridge ◽  
Boron Compounds ◽  
Vertical Ionization Potentials

The photoelectron spectra of diborane, hexadeuterodiborane, borazine and B -trifluoroborazine are presented, and adiabatic and vertical ionization potentials have been measured. The vibrational fine structure observed on some of the diborane bands is shown to be consistent with the forms of the molecular orbitals calculated by rigorous s.c.f. methods. The vertical i.p. of diborane are in better accord with a calculation which predicts a boron-boron bond in addition to the hydrogen bridge than with the calculations which indicate no direct boron-boron interaction. In borazine it is shown that the uppermost orbital is of π type rather than the σ type predicted by calculations, and that the extent of the π bonding, as measured by the energy separation of the π-type orbitals, is about 85 % of that in benzene. The effect of fluorination of borazine, as in benzene, is to stabilize the σ orbitals more than the π orbitals.

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.

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