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Effect of the overall rotation on the cis-transisomerization 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-a...

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Bibliographic Details
Main Authors: Sala, Matthieu (Author) , Meyer, Hans-Dieter (Author)
Format: Article (Journal)
Language:English
Published: 2012
In: Physical chemistry, chemical physics
Year: 2012, Volume: 14, Issue: 11, Pages: 3791-3801
ISSN:1463-9084
DOI:10.1039/C2CP23709A
Online Access:Verlag, Volltext: http://dx.doi.org/10.1039/C2CP23709A
Verlag, Volltext: http://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp23709a
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Author Notes:Matthieu Sala, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer
Description
Summary: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 → transisomerization of HONO is investigated. This effect on this process is found to be weak.
Item Description:First published on 13 Jan 2012
Gesehen am 18.06.2018
Physical Description:Online Resource
ISSN:1463-9084
DOI:10.1039/C2CP23709A

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