✦ LIBER ✦
Minimal basis study of inner-shell ionization potentials for molecules containing sulfur: S,S-Diphenyl-N-p-Tolylsulfonyl-Sulfilimine
✍ Scribed by G. Theodorakopoulos; Á. Kucsman; I. Kapovits; G. Náray-Szabó; I. G. Csizmadia
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 358 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio calculations with a minimal (SI'O-3G) basis set on a number of sulfur-containing molecules are used to show that Koopmans' theorem and minimal basis calculations may be a simple but adequate way of obtaining inner-shell ionization potentials and chemical shifts of large molecules. The x-ray photoelectron spectrum of (C6H5)2SNS02CtjH4CH3 is discussed with reference to an ab initio SCF minimal basis calculation on the model molecule H2SNS02H.