PUB - Publikationen an der Universität Bielefeld

The multimode static and dynamic Jahn-Teller effects in the E-2 '' and E-2' excited states of the nitrate radical (NO3) and their impact on the vibronic structure of the photodetachment spectrum of the nitrate anion are investigated theoretically. The analysis rests on the quadratic vibronic coupling approach and large-scale multi-reference configuration interaction calculations for the determination of the respective coupling parameters. The possible pseudo-Jahn-Teller interactions between the ground (2)A(2)' and excited E-2' electronic states of NO3, are also included in the vibronic coupling model. The results of the E-2 '' state are compared with the experimental recording of Neumark and co-workers, while those for the E-2' state come as a prediction. The deviations between theoretical and experimental vibronic structures of the E-2 '' photoelectron band are discussed. (C) 2007 Elsevier B.V. All rights reserved.