Journal article

Publication year: 1994

Pages: 173-184

Journal: Journal of Molecular Spectroscopy

Volume number: 165

Issue number: 1

ISSN: 0022-2852

DOI Link: https://doi.org/10.1006/jmsp.1994.1120

Publisher: Elsevier

Abstract: 
We have used the MORBID Hamiltonian and computer program (P. Jensen, J. Mol. Spectrosc. 128, 478-501, 1988; J. Chem. Soc. Faraday Trans. 2 84, 1315-1340, 1988; in ''Methods in Computational Molecular Physics'' (S. Wilson and G. H. F. Diercksen, Eds.), Plenum, New York, 1992) to refine the potential energy function for the electronic ground state X2A1 of NO2. The input data for the adjustment of the parameters consisted essentially of the extensive set of vibrational energies measured by A. Delon and R. Jost (J. Chem. Phys. 95, 5686-5700, 1991). The primary aim of the present work is to provide a potential energy surface which can be used to calculate rovibrational transitions for NO2, for example in atmospheric studies. We have neglected the vibronic interaction between the X2A1 state and the first excited electronic state, A2B2 (at 10 000 cm-1). Recent ab initio calculations (G. Hirsch, S. Carter, and R. J. Buenker, private communication) suggest, however, that this interaction significantly influences the vibronic energy pattern at energies as low as 5000 cm-1. This would imply that in the energy region above 5000 cm-1, our fitted potential energy surface is effective in the sense that its parameters have adjusted to accommodate the energy displacements due to the interaction with the A2B2 electronic state. (C) 1994 Academic Press, Inc.

Harvard Citation style: TASHKUN, S. and JENSEN, P. (1994) THE LOW-ENERGY PART OF THE POTENTIAL FUNCTION FOR THE ELECTRONIC GROUND-STATE OF NO2 DERIVED FROM EXPERIMENT, Journal of Molecular Spectroscopy, 165(1), pp. 173-184. https://doi.org/10.1006/jmsp.1994.1120

APA Citation style: TASHKUN, S., & JENSEN, P. (1994). THE LOW-ENERGY PART OF THE POTENTIAL FUNCTION FOR THE ELECTRONIC GROUND-STATE OF NO2 DERIVED FROM EXPERIMENT. Journal of Molecular Spectroscopy. 165(1), 173-184. https://doi.org/10.1006/jmsp.1994.1120