Minimal basis study of inner‐shell ionization potentials for molecules containing sulfur: S,S‐Diphenyl‐ N ‐ p ‐Tolylsulfonyl‐Sulfilimine | Zendy

Theodorakopoulos G. | Zendy; Kucsman Á. | Zendy; Kapovits I. | Zendy; NáraySzabó G. | Zendy; Csizmadia I. G. | Zendy

Premium

Minimal basis study of inner‐shell ionization potentials for molecules containing sulfur: S,S‐Diphenyl‐ N ‐ p ‐Tolylsulfonyl‐Sulfilimine

Author(s) -

Theodorakopoulos G.,

Kucsman Á.,

Kapovits I.,

NáraySzabó G.,

Csizmadia I. G.

Publication year - 1981

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540020212

Subject(s) - basis set , ionization , ab initio , molecule , chemistry , computational chemistry , ionization energy , ab initio quantum chemistry methods , basis (linear algebra) , atomic physics , sulfur , physics , ion , geometry , mathematics , organic chemistry

Ab initio calculations with a minimal ( STO ‐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 (C 6 H 5 ) 2 SNSO 2 C 6 H 4 CH 3 is discussed with reference to an ab initio SCF minimal basis calculation on the model molecule H 2 SNSO 2 H.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research