DOI | Trouver le DOI : https://doi.org/10.1063/1.4771743 |
---|
Auteur | Rechercher : Bunker, P. R.1; Rechercher : Kraemer, W. P.; Rechercher : Hirano, Tsuneo; Rechercher : Jensen, Per |
---|
Affiliation | - Conseil national de recherches du Canada. Technologies de sécurité et de rupture
|
---|
Format | Texte, Article |
---|
Conférence | International Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009), 29 September–4 October 2009, Rhodes, Greece |
---|
Résumé | 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. |
---|
Date de publication | 2012-12-10 |
---|
Dans | |
---|
Série | |
---|
Langue | anglais |
---|
Publications évaluées par des pairs | Oui |
---|
Numéro NPARC | 21269072 |
---|
Exporter la notice | Exporter en format RIS |
---|
Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
---|
Identificateur de l’enregistrement | 77eb0fdf-d281-4460-ad86-b4bdbb4e3741 |
---|
Enregistrement créé | 2013-12-04 |
---|
Enregistrement modifié | 2020-04-21 |
---|