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

G. Theodorakopoulos, Kucsman, I. Kapovits, G. Náray-Szabó, I. Csizmadia

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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 (C6H5)2SNSO2C6H4CH3 is discussed with reference to an ab initio SCF minimal basis calculation on the model molecule H2SNSO2H.

Original languageEnglish
Pages (from-to)212-217
Number of pages6
JournalJournal of Computational Chemistry
Volume2
Issue number2
DOIs
Publication statusPublished - 1981

Fingerprint

Ionization potential
Ionization
Sulfur
Molecules
Ab Initio Calculations
Chemical shift
Photoelectrons
Theorem
Model

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

@article{32feea4b1b754ca7a464e08fd468ff39,
title = "Minimal basis study of inner‐shell ionization potentials for molecules containing sulfur: S,S‐Diphenyl‐N‐p‐Tolylsulfonyl‐Sulfilimine",
abstract = "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 (C6H5)2SNSO2C6H4CH3 is discussed with reference to an ab initio SCF minimal basis calculation on the model molecule H2SNSO2H.",
author = "G. Theodorakopoulos and Kucsman and I. Kapovits and G. N{\'a}ray-Szab{\'o} and I. Csizmadia",
year = "1981",
doi = "10.1002/jcc.540020212",
language = "English",
volume = "2",
pages = "212--217",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",
number = "2",

}

TY - JOUR

T1 - Minimal basis study of inner‐shell ionization potentials for molecules containing sulfur

T2 - S,S‐Diphenyl‐N‐p‐Tolylsulfonyl‐Sulfilimine

AU - Theodorakopoulos, G.

AU - Kucsman,

AU - Kapovits, I.

AU - Náray-Szabó, G.

AU - Csizmadia, I.

PY - 1981

Y1 - 1981

N2 - 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 (C6H5)2SNSO2C6H4CH3 is discussed with reference to an ab initio SCF minimal basis calculation on the model molecule H2SNSO2H.

AB - 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 (C6H5)2SNSO2C6H4CH3 is discussed with reference to an ab initio SCF minimal basis calculation on the model molecule H2SNSO2H.

UR - http://www.scopus.com/inward/record.url?scp=84986436009&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84986436009&partnerID=8YFLogxK

U2 - 10.1002/jcc.540020212

DO - 10.1002/jcc.540020212

M3 - Article

AN - SCOPUS:84986436009

VL - 2

SP - 212

EP - 217

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 2

ER -