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| Titel: |
A theoretical study of the electronically excited states in linear and cyclic [image omitted] |
| Auteur: |
Gillery, Claire Rosmus, Pavel Werner, Hans-Joachim Stoll, Hermann Maier, John P. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 102 (2004) nr. 21-22 pagina's 2227-2236 |
| Jaar: |
2004-11-10 |
| Inhoud: |
The electronically excited doublet and quartet states of the linear (D∞h) and cyclic (C2v) [image omitted] ion were studied using high-level ab initio methods. For the linear ion it is found that the three lowest excited 2Πg states, which contribute to the n2Πg-X2Πu transitions between 1.88 and 2.73 eV, are strongly coupled and form avoided crossings if the bond distances are varied. This leads to a centrosymmetric double minimum potential of the 22Πg state. For the cyclic C2v structures the lowest states have 2A1 and 2B2 symmetries. At their equilibrium geometries both states are almost degenerate and their energies are 0.3 eV lower than the minimum of the linear X2Πu state. The excitation energies are strongly affected by geometry relaxation effects. The adiabatic excitation energies of the cyclic 22A1 and the linear 12Πg states are predicted to be about 1.9 eV, i.e. close to the observed band origin. Several electronically excited states— [image omitted]—of the cyclic structure and the 22Πg state of the linear structure were calculated between 2.3 and 2.5 eV, i.e. higher than the observed band origin at 2.17 eV. Due to strong electronic and vibronic couplings a reliable prediction of relative intensities is presently not possible, and therefore the calculated transition moments cannot be used for the interpretation of the experimental spectrum. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 3 van 22 gevonden artikelen
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