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- W1621874407 abstract "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 HeN2+(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 = 12, three states with excited bending and one state with excited stretching mode were found to be bound. The weak interaction between He and the N2+ (A2Πu) state leads to a spin flip. The inverted doublet in N2+ (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." @default.
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- W1621874407 date "1997-07-01" @default.
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- W1621874407 title "Bound rovibronic levels of the complex" @default.
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- W1621874407 doi "https://doi.org/10.1016/s1386-1425(97)00021-8" @default.
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