Theoretical calculation of the photoelectron spectrum of ethylene
โ Scribed by Christopher W. Murray; Ernest R. Davidson
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 275 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
A theoretical study of the carbon 2s region of the photoelectron spectrum of ethylene is reported. The calculations are much larger than those previously performed and are successful in qualitatively describing the spectrum.
๐ SIMILAR VOLUMES
High-resolution synchrotron photoelectron spectra (PES) of ethylene are obtained at several photon energies (70-220 eV). A recent multi-reference singles and doubles configuration interaction calculation by Murray and Davidson of the binding energy spectrum shows quantitative agreement with the pres
The ionization potentials and the vibrational structure in the photoelectron spectrum of the CS molecule are calculated using a Green's function approach. The inclusion of many-body corrections to Koopmans' theorem is necessary in order to obtain the correct ordering of the first two ionization pote
Rcccivcd 23 Dcccmbcr 1981; in final form 23 rcbruary I982 Ab initlo and lNDO/S ~~lculal~ons WAC carried OUI on borazinc and the boraunc radical ation. ~hc rust three bands of the photoclcctron Spectra arc Well predicted from the molecular orbllnl struclurc of the nculra1,dlscrcp.mc~e.s for the In&r-