@theochem

Bound rovibronic levels of the HeN+2 (A2Π) complex

, , , und . Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 53 (8): 1133–1138 (1997)

Zusammenfassung

We have used ab initio MRCI (multireference internally contracted configuration interaction) potential energy functions to compute the energies of the bound rovibronic levels of the T-shaped nearly-degenerate electronically excited HeN+2(A2Π). In these calculations a variational approach which includes the rotation-vibration, the electronic angular and spin momenta couplings has been employed. The wavenumbers for the large amplitude bending and stretching modes have been calculated to lie around 60 and 75 cm-1, respectively. For J = 1/2, three states with excited bending and one state with excited stretching mode were found to be bound. The weak interaction between He and the N+2 (A2Πu) state leads to a spin flip. The inverted doublet in N+ (A2Πu) becomes a normal doublet in the complex. This unusual effect is attributed to large anisotropies and to a large difference potential between the A′ and A″ components, which leads also to the largest known parity splittings in Renner-Teller weakly bound complexes. © 1997 Elsevier Science B.V.

Links und Ressourcen

DOI:
10.1016/S1386-1425(97)00021-8
URL:
BibTeX-Schlüssel:
publ8720512
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