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On the Jahn–Teller and pseudo-Jahn–Teller effects in the photoelectron spectrum of cyclopropane

✍ Scribed by T.S. Venkatesan; S. Mahapatra; H. Köppel; L.S. Cederbaum

Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
399 KB
Volume
838
Category
Article
ISSN
0022-2860

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✦ Synopsis

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 simulations on the resulting four coupled electronic states including fourteen relevant vibrational modes are carried out by a wave packet propagation approach employing the multiconfiguration time-dependent Hartree algorithm. The theoretical results are compared with recent experimental photoelectron spectroscopic data.

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