TY - JOUR
T1 - Comparison of J-shifting models for rovibrational spectra as applied to the HO2 molecule
AU - Petty, Corey
AU - Poirier, Bill
N1 - Funding Information:
This work was largely supported by both a research Grant ( CHE-1012662 ) and a CRIF MU instrumentation Grant ( CHE-0840493 ) from the National Science Foundation . Additional support from The Robert A. Welch Foundation (D-1523) is also acknowledged. We also gratefully acknowledge the following entities for providing access and technical support for their respective computing clusters: the Texas Tech University High Performance Computing Center, for use of the Hrothgar facility; the Texas Tech University Department of Chemistry and Biochemistry, for use of the Robinson cluster; the Texas Advanced Computing Center, for use of the Lonestar facility. Calculations discussed in this Letter were performed using the ScalIT suite of parallel codes.
PY - 2014/6/17
Y1 - 2014/6/17
N2 - We perform approximate calculations of the rovibrational energy levels of HO2, using various theory-based J-shifting (JS) schemes, applied to a representative set of 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.
AB - We perform approximate calculations of the rovibrational energy levels of HO2, using various theory-based J-shifting (JS) schemes, applied to a representative set of 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.
UR - http://www.scopus.com/inward/record.url?scp=84901476360&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.05.003
DO - 10.1016/j.cplett.2014.05.003
M3 - Article
AN - SCOPUS:84901476360
VL - 605-606
SP - 16
EP - 21
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -