Solid state effects on core-hole spectra

✍ Scribed by R.W. Bigelow; H.J. Freund

• Publisher: Elsevier Science
• Year: 1981
• Tongue: English
• Weight: 501 KB
• Volume: 77
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(81)80142-x

✦ Synopsis

Selectrve orbrtal couphng betwaen levels of the

Ion and adjacent "neutral" molecules xe shown to ratIonalwe the spcc-l~al changes m the N 1s and 0 Is XPS core-hole srgnals of p-nttioandmc on gomg from the vapor to condcnscd phase Recently Domcke et al. [l-3] discussed the results of a many-body ab nutlo quantum chemrcal calculatton on the shake-up states accompanymg core ~omzatron of the polar (D+-Ar-A-) molecule p-mtroandme (TNA) to exemphfy from "First prmclples" the complex dynarrucal screenmg processes leadmg to multrpeak structure in core-hole spectra. Bnefly, Domcke et al [l-3] assrgned the hrgh bmding energy peak of the solid state N 1s (NO,) doublet [4,5] to the prunary core-hole, whereas the second lower bmdmg energy peak was attrrbuted to negatrve shake-up states ar~smg from a superposrtron of the two possrble doublet states -the "smglet" and "trrplet" multrplets of the well charactemed n* 4 rr charge-transfer excrtatrons