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Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules
Uppsala University, Disciplinary Domain of Science and Technology, Faculty of Mathematics and Science.
1970 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 4, no 8, 471-475 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio MO SCF calculations in a Gaussian basis for a number of molecules have been performed to study the chemical shift of sulphur 2p-electrons. Estimates of chemical shifts and comparison with experimental shifts are reported. Sulphur 3d-orbitals are shown to be important for the magnitude of the shifts.

Place, publisher, year, edition, pages
1970. Vol. 4, no 8, 471-475 p.
National Category
Physical Sciences
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URN: urn:nbn:se:uu:diva-180451DOI: 10.1016/0009-2614(70)85018-7ISI: 000203000900001OAI: oai:DiVA.org:uu-180451DiVA: diva2:550425
Available from: 2012-09-07 Created: 2012-09-07 Last updated: 2017-12-07Bibliographically approved

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