Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules

✍ Scribed by U. Gelius; B. Roos; P. Siegbahn

• Publisher: Elsevier Science
• Year: 1970
• Tongue: English
• Weight: 496 KB
• Volume: 4
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(70)85018-7

✦ Synopsis

Ab initio MO SCF calculations in a Gaussian basis for a number of molecules have been performed

to study the chemical shift of sulphur Zp-electrons.

Estimates of chemical shifts and comparison with experimental shifts are reported. Sulphur Bd-orbitals are shown to be importmt for the mzqgynitude of the shifts.