Exact quantum dynamical calculations of rovibrational spectra using massively parallel computers
Petty, Corey A.
MetadataShow full item record
We perform highly accurate rovibrational spectra calculations on the HO2 and Ne4 systems using ScalIT, an exact quantum dynamics software suite designed to perform such calculations across a massive number of computer processors in a straightforward manner. HO2 calculations are performed up to the dissociation threshold, corresponding to a total angular momentum value, J ≤ 130. A series of theory–based J–shifting (JS) schemes are also introduced and applied to a representative set of J values of HO2. The results are compared to both the previously mentioned exact values calculated, and experimentally derived vibrational-state-dependent JS results [J. Phys. Chem. A. 110, 3246, (2006)]. One of the introduced methods, the modified effective potential (modEP) scheme, outperforms all others in all regimes, and appears to be resistant to Coriolis-coupling effects. The modEP scheme is used as an analysis tool to shed structural insight on the dynamics of Coriolis-coupled eigenstate wave functions of HO2. The vibrational spectrum for Ne4 is calculated for all possible permutation inversion symmetries, and the physically real states are identified.