Journal: Chemical Physics Letters
DOI: 10.1016/j.cplett.2014.05.003
Published: 2014
Authors
C. Petty, B. Poirier
Texas Tech University
Abstract
Benchmarks and compares various J-shifting approximations against exact quantum dynamical calculations for the rovibrational spectrum of HO2. J-shifting is a computationally cheap approximation often used to estimate high-J rovibrational states from J=0 calculations — this work characterizes the accuracy of those models.
Notes
- Companion to the 2013 HO2 full-spectrum paper
- Provides practical guidance on when J-shifting approximations are reliable vs. when exact calculations are required