Spin-spin coupling in (3)b(2) state of oxyallyl - A comparative study with trimethylenemethane
2011 (English)In: Computational and Theoretical Chemistry, ISSN 2210-271X, Vol. 963, no 1, 51-54 p.Article in journal (Refereed) Published
Internal splittings in the spectra are due to quantized angular momentum field of the molecule or atom, which couples through spin–spin and spin–orbit operators. These operators are subjected to recently observed close lying states of oxyallyl biradical and compared with the iso-electronic structure trimethylenemethane. With the multiconfigurational treatment of spin–spin coupling operator we predict reversal of the splitting parameter Dss of oxyallyl with reference to isoelectronic TMM spectra.
Place, publisher, year, edition, pages
2011. Vol. 963, no 1, 51-54 p.
Spin–spin, Biradical, Oxyallyl, Trimethylenemethane(TMM)
Theoretical Chemistry Atom and Molecular Physics and Optics Condensed Matter Physics
Research subject SRA - E-Science (SeRC)
IdentifiersURN: urn:nbn:se:kth:diva-29589DOI: 10.1016/j.comptc.2010.09.006ISI: 000289649100009ScopusID: 2-s2.0-79958101545OAI: oai:DiVA.org:kth-29589DiVA: diva2:396442
FunderSwedish Research CouncilSwedish e‐Science Research Center
QC 20110210. Uppdaterad från submitted till published 201103072011-02-102011-02-102012-08-22Bibliographically approved