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
Calculation of the fine structure and intensity of the singlet-triplet transitions in the imidogen radical
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2005 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 61, no 6, 1105-1112 p.Article in journal (Refereed) Published
Abstract [en]

The singlet-triplet transition moments are calculated for the NH radical by multiconfiguration self-consistent field (MCSCF) method with a quadratic response (QR) technique. The band systems in the visible region (b(l) Sigma(+)-> X-3 Sigma(-) and a(1) Delta -> X-3 Sigma(-)) of the NH radical are analyzed in comparison with previous ab initio treatments and with the recent experimental data in attempt to solve some discrepancies. The b(1)Sigma(+)-> X-3 Sigma(-)(Omega) transition moments ratio for the two spin sublevels Omega = 1 and Omega = 0 of the ground state is well reproduced and the radiative lifetime of the b(1) Sigma(+) state (tau(b) = 58 ms) is obtained in a good agreement with the experimental value tau(b)= 53((+1 7)(-13)) 3[1 3 ms. The A(3) Pi X-3 Sigma-transition some improvement is achieved in comparison with the previous ab initio results, but the calculated radiative lifetime (tau(a) = 3.9 s) is still much lower than the recent measurement provides (tau(a)= 12.5 s). The zero field splitting and spin-rotation coupling constants are calculated for the ground state by different methods and advantage of the density functional theory is stressed.

Place, publisher, year, edition, pages
2005. Vol. 61, no 6, 1105-1112 p.
Keyword [en]
intensity, singlet-triplet transitions, imidogen radical
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-37853DOI: 10.1016/j.saa.2004.06.026ISI: 000227852200012Scopus ID: 2-s2.0-14144250832OAI: oai:DiVA.org:kth-37853DiVA: diva2:435375
Note
QC 20110818Available from: 2011-08-18 Created: 2011-08-18 Last updated: 2017-12-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Minaev, Boris
By organisation
Theoretical Chemistry (closed 20110512)
In the same journal
Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
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