AN AB-INITIO POTENTIAL-ENERGY SURFACE AND SPECTROSCOPIC CONSTANTS FORTHE X-1-SIGMA(+)(G) STATE OF NO2+

A three-dimensional potential energy function has been calculated for the X(1)Sigma(g)(+) state of NO2+ from ab initio MRD-CI data. With thi s PE function, converged vibrational calculations have also been perfo rmed for ten vibrational states, with the aid of a computer program de veloped in the present work for this purpose. The calculated harmonic frequencies, vibrational term values and rotational constants are in g ood agreement with experimental data. (C) 1998 Elsevier Science B.V. A ll rights reserved.