Three-dimensional vibronic analysis of the B' system of Na3
Theoretische Chemie, Physikalisch-Chemisches Institut,
Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg,
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