Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 11, Pages 3791-3801Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp23709a
Keywords
-
Funding
- German science foundation
- French science foundation [DFG/ANR-09-BLAN-0417]
- Agence Nationale de la Recherche (ANR) [ANR-09-BLAN-0417] Funding Source: Agence Nationale de la Recherche (ANR)
Ask authors/readers for more resources
Rovibrational eigenenergies of HONO are computed and compared to experimental energies available in the literature. For their computation, we use a previously developed potential energy surface (PES) and a newly derived exact kinetic energy operator (KEO) including the overall rotation for a tetra-atomic molecule in non-orthogonal coordinates. In addition, we use the Heidelberg Multi-Configuration Time-Dependent Hartree (MCTDH) package. We compare the experimental rovibrational eigenvalues of HONO available in the literature with those obtained with MCTDH and a previously developed potential energy surface (PES) [F. Richter et al., J. Chem. Phys., 2004, 120, 1306.] for the cis geometry. The effect of the overall rotation on the process studied in our previous work on HONO [F. Richter et al., J. Chem. Phys., 2007, 127, 164315.] leading to the cis -> trans isomerization of HONO is investigated. This effect on this process is found to be weak.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available