The Renner effect in triatomic molecules

DOIResolve DOI: http://doi.org/10.1063/1.4771724
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TypeArticle
Proceedings titleInternational Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009)
Series titleAIP Conference Proceedings; no. 1504
ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009), 29 September–4 October 2009, Rhodes, Greece
ISBN978-0-7354-1122-7
Pages302314; # of pages: 13
AbstractTo calculate the rovibronic energies of a triatomic molecule in an electronic state that is degenerate at linear nuclear configurations, it is necessary to allow for the breakdown of the Born-Oppenheimer approximation. This is because the electronic degeneracy is resolved at bent configurations and there is a nonnegligible coupling between the two states caused by molecular rotation. This is termed the Renner (or Renner-Teller) effect. To calculate the rovibronic term values and wavefunctions in this situation, we have developed a variational computational procedure and we have included the effect of spin-orbit coupling for nonsinglet states. The wavefunctions can be used to predict and interpret the results of Coulomb explosion imaging experiments. We can also calculate spectral line intensities so that absorption and emission spectra can be simulated. We review the work and our application to the CH+2 and FeOH molecules.
Publication date
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number21269070
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Record identifier3b44b345-6c13-4307-ad8b-f1221f9dcfa8
Record created2013-12-04
Record modified2016-05-09
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