Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Vibronic structure fingerprints in NEXAFS: a theoretical study of 2-mercaptobenzoxazole
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
Show others and affiliations
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
Identifiers
URN: urn:nbn:se:kth:diva-20006ISI: 000089056300002OAI: oai:DiVA.org:kth-20006DiVA: diva2:338699
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Authority records BETA

Ågren, Hans

Search in DiVA

By author/editor
Ågren, Hans
By organisation
Biotechnology
In the same journal
Chemical Physics Letters

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 20 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf