| DOI | Resolve DOI: https://doi.org/10.1063/1.4771724 |
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| Author | Search for: Bunker, P. R.1; Search for: Kraemer, W. P.; Search for: Hirano, Tsuneo; Search for: Jensen, Per |
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| Affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Conference | International Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009), 29 September–4 October 2009, Rhodes, Greece |
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| Abstract | To 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. |
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| Publication date | 2012-12-10 |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21269070 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 3b44b345-6c13-4307-ad8b-f1221f9dcfa8 |
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| Record created | 2013-12-04 |
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| Record modified | 2020-04-21 |
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