Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field.
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.
CTMM, Institut Charles Gerhardt (UMR-CNRS 5253), Université Montpellier II, Montpellier, France. matthieusala@hotmail.fr
Matthieu
M
Sala
Fabien
F
Gatti
David
D
Lauvergnat
Hans-Dieter
HD
Meyer