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The Jahn–Teller effect in the 3 pe ′ Rydberg state of H 3 : review of experimental and ab initio determinations
Author(s) -
Ch. Jungen,
Martin Jungen,
S. T. Pratt
Publication year - 2012
Publication title -
philosophical transactions of the royal society a mathematical physical and engineering sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.074
H-Index - 169
eISSN - 1471-2962
pISSN - 1364-503X
DOI - 10.1098/rsta.2012.0103
Subject(s) - rydberg formula , conical intersection , ab initio , atomic physics , excited state , jahn–teller effect , rydberg state , ion , physics , ab initio quantum chemistry methods , ionization , quantum mechanics , molecule
The dissociative recombination (DR) of Hions with electrons, producing neutral atomic and molecular fragments, is driven primarily by the vibronic Jahn–Teller (JT) interaction between the electronic components of thepe ′ e− –Hcollision (Rydberg) channel. The JT parameters characterizing this interaction are therefore of great interest as they are required for the theoretical predictions of the DR cross section. In this contribution, we review various determinations of these quantities that have been made previously, based both on spectroscopic studies of 3pe ′ Rydberg-excited H3 states, and on the analysis of the correspondingab initio H3 Rydberg potential surfaces near the conical intersection (D3h symmetry) forn =3−5. The highly correlated theoretical 3pe ′ potential surfaces of Mistríket al. are used for a new determination of both the linear and quadratic JT terms.

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