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Combined Jahn—Teller and pseudo-Jahn—Teller effects in the P+4 cation

✍ Scribed by R. Meiswinkel; H. Köppel

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
663 KB
Volume
201
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 adiabatic potential energy surfaces exhibit a variety of conical intersections, some of which are low in energy. Dynamical calculations are performed using a large basis set of harmonic oscillator states. The resulting bandshape agrees well with the experimental photoelectron spectrum. While the gross features of the bandshape are governed by the J&n-Teller couplings, the pseudo-Jahn-Teller interaction modifies the finer structure of the spectrum.

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