Journal: Journal of Physical Chemistry A
DOI: 10.1021/jp401154m
PubMed: 23700970
Published: August 15, 2013
Authors
C. Petty, Wenwu Chen, B. Poirier
Department of Chemistry and Biochemistry, and Department of Physics, Texas Tech University
Abstract
In a previous article [J. Theor. Comput. Chem. 2010, 9, 435], all rovibrational bound states of HO2 were systematically computed, for all total angular momentum values J = 0–10. In the present work, this effort is extended to the largest possible total angular momentum, J ≤ 130 — pushing quantum dynamical calculations to their practical limits using massively parallel high-performance computing via the ScalIT suite of codes.
Notes
- Part of a larger body of work on exact quantum dynamical calculations of rovibrational spectra at Texas Tech
- Uses the ScalIT parallel computing framework developed with Bill Poirier
- HO2 (hydroperoxyl radical) is atmospherically relevant and notoriously difficult due to its open-shell nature