Comparison of J-shifting models for rovibrational spectra as applied to the HO2 molecule

Corey Petty; Bill Poirier

doi:10.1016/j.cplett.2014.05.003

Comparison of J-shifting models for rovibrational spectra as applied to the HO₂ molecule

Corey Petty, Bill Poirier

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	16-21
Number of pages	6
Journal	Chemical Physics Letters
Volume	605-606
DOIs	https://doi.org/10.1016/j.cplett.2014.05.003
State	Published - Jun 17 2014

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title = "Comparison of J-shifting models for rovibrational spectra as applied to the HO2 molecule",

abstract = "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.",

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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.

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