https://doi.org/10.1140/epjd/e2004-00074-6
Three-dimensional vibronic analysis of the B' system of Na3
Theoretische Chemie, Physikalisch-Chemisches Institut,
Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg,
Germany
Corresponding authors: a ioan@pci.uni-heidelberg.de - b a86@ix.urz.uni-heidelberg.de
Received:
9
March
2004
Published online:
26
May
2004
The vibronic structure of the B
system in the two-photon
ionization spectrum of Na3 is investigated theoretically, based on
an earlier coupling scheme with three interacting
potential energy surfaces
(pseudo Jahn-Teller coupling). This is extended in the present work
to allow for additional ab initio data in the modeling,
to include
the totally symmetric vibrational mode and to treat a higher
excited state in the electronic manifold. Important features of the
experimental recording can thus be reproduced, although some
unsatisfactory aspects remain. The implications for the nonadiabatic
nature of the underlying nuclear motion, as well as directions for
future work, are discussed.
PACS: 36.40.-c – Atomic and molecular clusters / 36.20.Ng – Vibrational and rotational structure, infrared and Raman spectra / 36.40.Mr – Spectroscopy and geometrical structure of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
