Chemical Physics Letters, Vol.605, 16-21, 2014
Comparison of J-shifting models for rovibrational spectra as applied to the HO2 molecule
We perform approximate calculations of the rovibrational energy levels of HO2, using various theory-based J-shifting (JS) schemes, applied to a representative set J values (total angular momentum). Results are compared both to exact energy levels previously reported by the authors (Chen and Poirier, 2010) [19], as well as to experimentally derived vibrational-state-dependent JS results (Zhang and Smith, 2006) [7]. This study serves both to evaluate and improve upon specific existing JS schemes, as well as to assess the general validity of the JS approach. (C) 2014 Elsevier B.V. All rights reserved.