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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.