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A theoretical and experimental study of the carbon 1s shake-up structure of benzene

✍ Scribed by S Lunell; S Svensson; P.Å Malmqvist; U Gelius; E Basilier; K Siegbahn

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
376 KB
Volume
54
Category
Article
ISSN
0009-2614

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✦ Synopsis

The shake-up structure of the carbon Is electron hnc in the spectrum of benzene has been studied by ESCA in high resolution and also theoretically, by means of the Pariser-Parr-Pople (PPP) method, Including configuration interaction (CI).

The calculated positions of the different shake-up lines relative to the main peak are Found to be in surprisingly good agreement with eupenment, the errors in excitation energies being a few per cent in all cases. On the basis of the calculations all observed imes in the spectrum can be assigned to excitations in the x system of the ionized molecule.

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