Three-dimensional vibronic analysis of the B \(\mathsf{^\prime}\) system of Na\(\mathsf{_{3}}\)

  • I. Bâldea
  • H. Köppel


The vibronic structure of the B\(^{\prime}\) 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.


Manifold Excited State Potential Energy Potential Energy Surface Vibrational Mode 
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© Springer-Verlag Berlin/Heidelberg 2004

Authors and Affiliations

  1. 1.Theoretische Chemie, Physikalisch-Chemisches InstitutUniversität HeidelbergHeidelbergGermany

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