Ionization potentials and vibrational structure in photoelectron spectra by a Green’s function method:trans‐HNNH,cis‐HNNH, and 1,1‐dihydrodiazine (H2NN)

1977 ◽  
Vol 67 (1) ◽  
pp. 44-51 ◽  
Author(s):  
W. von Niessen ◽  
W. Domcke ◽  
L. S. Cederbaum ◽  
W. P. Kraemer
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Vibrational Structure ◽  
Ionization Potentials ◽  
Photoelectron Spectra

Ionization potentials of HCN and HNC by a Green's function method

1976 ◽  
Vol 32 (4) ◽  
pp. 1057-1061 ◽  
Author(s):  
W. von Niessen ◽  
L.S. Cederbaum ◽  
W. Domcke ◽  
G.H.F. Diercksen
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Function Method ◽  
Ionization Potentials ◽  
Green’S Function Method

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.

Photoelectron spectra of halogenated ethylenes

1970 ◽  
Vol 315 (1522) ◽  
pp. 323-338 ◽  
Keyword(s):  
Bond Length ◽  
Vibrational Structure ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Electronic Transitions ◽  
Parent Molecule ◽  
Atomic Orbitals

Photoelectron spectra of chloro-, fluoro- and chlorofluoroethylenes have been measured. Ionization potentials in the range 6 to 21 eV have been determined, and vibrational structure associated with many of the electronic transitions has been interpreted in terms of vibrations of the ion and correlated with those of the parent molecule. The various ionization potentials have been associated with specific orbitals such as the C=C π orbital, and molecular orbitals derived from the p atomic orbitals of halogens. Variations in these ionization potentials have been discussed in relation to inductive and conjugative effects of the halogen substituents. Some observed differences between the spectra of the chloro- and fluoroethylenes have been considered in relation to possible mechanisms of the changes in bond length consequent upon ionization.

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