A Modification of Koopmans' Theorem for Conjugated Hydrocarbons

1960 ◽  
Vol 33 (3) ◽  
pp. 946-947 ◽  
Author(s):  
J. R. Hoyland ◽  
Lionel Goodman
Keyword(s):  
Conjugated Hydrocarbons ◽  
Koopmans Theorem

Spatially Resolved Photoelectron Spectroscopy: Recent Progress and Future Plans

1990 ◽  
Vol 48 (2) ◽  
pp. 388-389
Author(s):  
A. M. Bradshaw
Keyword(s):  
Photoelectron Spectroscopy ◽  
Chemical Reactivity ◽  
Target Material ◽  
Orbital Energy ◽  
Light Sources ◽  
Analytical Technique ◽  
Hartree Fock ◽  
Spatially Resolved ◽  
Koopmans Theorem ◽  
Surface Analytical Technique

X-ray photoelectron spectroscopy (XPS or ESCA) was not developed by Siegbahn and co-workers as a surface analytical technique, but rather as a general probe of electronic structure and chemical reactivity. The method is based on the phenomenon of photoionisation: The absorption of monochromatic radiation in the target material (free atoms, molecules, solids or liquids) causes electrons to be injected into the vacuum continuum. Pseudo-monochromatic laboratory light sources (e.g. AlKα) have mostly been used hitherto for this excitation; in recent years synchrotron radiation has become increasingly important. A kinetic energy analysis of the so-called photoelectrons gives rise to a spectrum which consists of a series of lines corresponding to each discrete core and valence level of the system. The measured binding energy, EB, given by EB = hv−EK, where EK is the kineticenergy relative to the vacuum level, may be equated with the orbital energy derived from a Hartree-Fock SCF calculation of the system under consideration (Koopmans theorem).

Valency-bond studies of some conjugated hydrocarbons - III: Calculations on heptalene

2010 ◽  
Vol 83 (7) ◽  
pp. 764-767 ◽  
Author(s):  
P. C. den Boer ◽  
D. H. W. den Boer ◽  
T. H. Goodwin
Keyword(s):  
Conjugated Hydrocarbons ◽  
Valency Bond

Comments on Koopmans' theorem and electron relaxation with valence ionization

1980 ◽  
Vol 19 (6) ◽  
pp. 1732-1734 ◽  
Author(s):  
David C. Calabro ◽  
Dennis L. Lichtenberger
Keyword(s):  
Koopmans Theorem ◽  
Electron Relaxation
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