We present a theoretical account of the Jahn-Teller (JT) and pseudo-Jahn-Teller (PJT) effects in the photoelectron spectrum of cyclopropane. The PJT interactions between the two JT split X 2 E 0 and Ã2 E 00 electronic states of the cyclopropane radical cation are examined. Nuclear dynamical simulati
A pseudo-Jahn-Teller treatment of the pseudorotational spectrum of Na3
✍ Scribed by R. Meiswinkel; H. Köppel
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 959 KB
- Volume
- 144
- Category
- Article
- ISSN
- 0301-0104
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## Abstract The photodetachment spectroscopy of B anion is theoretically studied with the aid of a quantum dynamical approach. The theoretical results are compared with the available experimental photoelectron spectra of B. Both B and B~3~ possess D~3__h__~ symmetry at the equilibrium configuration
## 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