Prominent progressions of non-toti3i& wmmctric modes majr ensue in non-iinear mokcules in electronic transitions in-% alvk~~ degenerate states in the absence of Jahn-Teller distortions. In the presence of Jabn-Tel.kr interzctions prominent non-Jahn-Teller progreesions may result Jahn-Teller distorti
Jahn-Teller distortions in the radical cations of cyclopropane and allene
✍ Scribed by E. Haselbach
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 254 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0009-2614
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We analyze a combined (T+E)@ (r+s) Jahn-Teller plus pseudo-Jahn-Teller effect for the 'E ground state and the 'Tr first excited state in the P: cation. Ab initio SCF calculations point towards a significant interaction between the two states which are themselves subject to Jahn-Teller couplings. The
The Jahn-Teller effect in X& radical cations (X = Si, Ge, Sn) has been studied by ab initio CI calculations, using pseudopotentials. These cations undergo important distortions to Czv and C sv symmetries, from both structural and energetic points of view. Czv and Csv structures lie very close in en
## Abstract We report CASSCF/cc‐PVDZ calculations of the potential surface for the title Jahn–Teller molecule. Energies are calculated along all normal coordinates that can be affected by Jahn–Teller distortion. Both the __E__′~2~ in‐plane bend and stretch modes are found to be involved, but the be
## Reparameterized CNDO calculations on the ground and ffrst excited states of the cycfopropaue caD"on sboow that both states are subject to significant J&n-Teller distortions. First and second order vibroaic coupling parameters derived from the calcuIations are used to predict the shape of spectr