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
Ab initio study of low-lying triplet states of the lithium dimer
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. 62, no 4-5, 790-799 p.Article in journal (Refereed) Published
Abstract [en]

Observation of Bose-Einstein condensation in Li-7(2) initiated the interest in the scattering length of two ground state lithium atoms when they approach each other as a radical pair triplet a(3)Sigma(u)(+) state. But some properties of this state are still unknown. In present work, a number of low-lying triplet states of lithium molecule are calculated by multi-configuration self-consistent field (MCSCF) and response techniques with account of spin-orbit coupling, spin-spin coupling and some other magnetic perturbations. The singlet-triplet transition probabilities to the ground state are also presented. Most results are connected with the weakly bound lowest triplet a(3)Sigma(u)(+) state, whose radiative lifetime and spin-splitting are unknown so far in spite of its great importance in Bose-Einstein condensation. Calculations indicate that this state has a very small spin-splitting, lambda(ss) = -0.01 cm(-1), which is negligible in comparison with the line-width in experimental Fourier transform C spectra published so far. Similar splitting is obtained for the upper state of the 1(3)Sigma(g)(+)-a(3)Sigma(u)(+) transition. This is in agreement with experimental rovibronic analysis of the 1(3)Sigma(g)(+)- a(3)Sigma(u)(+) band system in which the triplet structure was not resolved. The radiative lifetime of the a(3)Sigma(u)(+) state is predicted to exceed 10 h.

Place, publisher, year, edition, pages
2005. Vol. 62, no 4-5, 790-799 p.
Keyword [en]
lithium dimer, triplet states, zero-field splitting, spin-spin coupling
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-37847DOI: 10.1016/j.saa.2005.03.006ISI: 000233930600005Scopus ID: 2-s2.0-27844592128OAI: oai:DiVA.org:kth-37847DiVA: diva2:435597
Note
QC 20110819Available from: 2011-08-19 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: 29 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