Effect of the overall rotation on the cis–trans isomerization of HONO induced by an external field | Zendy

Matthieu Sala | Zendy; Fabien Gatti | Zendy; David Lauvergnat | Zendy; HansDieter Meyer | Zendy

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Effect of the overall rotation on the cis–trans isomerization of HONO induced by an external field

Author(s) -

Matthieu Sala,

Fabien Gatti,

David Lauvergnat,

HansDieter Meyer

Publication year - 2012

Publication title -

physical chemistry chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.053

H-Index - 239

eISSN - 1463-9084

pISSN - 1463-9076

DOI - 10.1039/c2cp23709a

Subject(s) - isomerization , rotation (mathematics) , chemistry , field (mathematics) , photochemistry , computational chemistry , chemical physics , organic chemistry , catalysis , mathematics , geometry , pure mathematics

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.

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