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Vibronic structure fingerprints in NEXAFS: a theoretical study of 2-mercaptobenzoxazole
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
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2000 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 327, no 02-jan, 7-12 p.Article in journal (Refereed) Published
Abstract [en]

We use 2-mercaptobenzoxazole to study the notion of vibronic fine structure fingerprints in near-edge X-ray absorption fine structure (NEXAFS). It is shown that connected and non-connected carbons in the phenyl ring of the 2-mercaptobenzoxazole molecule give mutually similar excitation patterns and patterns similar to the one in free benzenewas while the 5-ring carbon is distinctly different in this respect. The simulated vibronic bands give an unambiguous assignment of the full NEXAFS spectrum at the carbon K-edge.

Place, publisher, year, edition, pages
2000. Vol. 327, no 02-jan, 7-12 p.
Keyword [en]
basis sets, spectroscopy, molecules
URN: urn:nbn:se:kth:diva-20006ISI: 000089056300002OAI: diva2:338699
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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