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Issue 11, 2012
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Effect of the overall rotation on the cistransisomerization of HONO induced by an external field

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Abstract

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 cistransisomerization of HONO is investigated. This effect on this process is found to be weak.

Graphical abstract: Effect of the overall rotation on the cis–transisomerization of HONO induced by an external field

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Publication details

The article was received on 23 Nov 2011, accepted on 13 Jan 2012 and first published on 13 Jan 2012


Article type: Paper
DOI: 10.1039/C2CP23709A
Phys. Chem. Chem. Phys., 2012,14, 3791-3801

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    Effect of the overall rotation on the cistransisomerization of HONO induced by an external field

    M. Sala, F. Gatti, D. Lauvergnat and H. Meyer, Phys. Chem. Chem. Phys., 2012, 14, 3791
    DOI: 10.1039/C2CP23709A

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