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
The effect of correlation on the Jahn-Teller instability of cyclobutadiene
✍ Scribed by Aristophanes Metropoulos; Ying-Nan Chiu
- Book ID
- 114142550
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 275 KB
- Volume
- 417
- Category
- Article
- ISSN
- 0166-1280
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The Jahn-Teller potential energy surface of the cyclobutadiene radical cation is reinvestigated at the CCSD(T)/TZP//RMP2/6-311G(2d, p) level. It is found that out-of-plane deformations come into play as one moves away from the Dab geometry. The relaxed radical cation has two potential energy minima,
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