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
An experimental and theoretical study of core-valence double ionisation of acetaldehyde (ethanal)
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Univ Oulu, Finland.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-9123-8174
Show others and affiliations
2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 4, 2535-2547 p.Article in journal (Refereed) Published
Resource type
Text
Abstract [en]

Core-valence double ionisation spectra of acetaldehyde (ethanal) are presented at photon energies above the carbon and oxygen 1s ionisation edges, measured by a versatile multi-electron coincidence spectroscopy technique. We use this molecule as a testbed for analyzing core-valence spectra by means of quantum chemical calculations of transition energies. These theoretical approaches range from two simple models, one based on orbital energies corrected by core valence interaction and one based on the equivalent core approximation, to a systematic series of quantum chemical electronic structure methods of increasing sophistication. The two simple models are found to provide a fast orbital interpretation of the spectra, in particular in the low energy parts, while the coverage of the full spectrum is best fulfilled by correlated models. CASPT2 is the most sophisticated model applied, but considering precision as well as computational costs, the single and double excitation configuration interaction model seems to provide the best option to analyze core-valence double hole spectra.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 18, no 4, 2535-2547 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-183675DOI: 10.1039/c5cp05758bISI: 000369506000030PubMedID: 26700657Scopus ID: 2-s2.0-84955271543OAI: oai:DiVA.org:kth-183675DiVA: diva2:913134
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish National Infrastructure for Computing (SNIC), SNIC 023/07-18
Note

QC 20160319

Available from: 2016-03-19 Created: 2016-03-18 Last updated: 2016-11-29Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Vapa, M.Vahtras, OlavÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 62 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