Modelling Vibrational Dissociation of [H2–HCO]+

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Kraus, Peter; Alznauer, H.Tobias; Frank, Irmgard: Modelling Vibrational Dissociation of [H2–HCO]+. In: ChemistrySelect 4 (2019), Nr. 33, S. 9794-9801. DOI: https://doi.org/10.1002/slct.201902216

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To cite the version in the repository, please use this identifier: https://doi.org/10.15488/9842

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Abstract: 
The [H2–HCO]+ complex is likely to be one of the most important complexes in interstellar space, as it is a complex of the most abundant interstellar species. In the current work, we investigate the interaction energy and potential surface of the complex using a range of computational methods. The dynamics of the complex are investigated by incorporating an external time-dependent field into Car-Parrinello molecular dynamics (CPMD) and inducing a vibrationally activated dissociation. This excitation method is compared to a normal-mode excitation from the equilibrium structure. The results agree well with the available experimental data: an excitation to the first vibrationally-excited state of either of the high-frequency HCO+ modes (ν2, ν3) causes a dissociation of the complex on picosecond timescales.
License of this version: CC BY-NC-ND 4.0 Unported
Document Type: article
Publishing status: publishedVersion
Issue Date: 2019
Appears in Collections:Naturwissenschaftliche Fakultät

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