Modelling Vibrational Dissociation of [H2–HCO]+

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dc.identifier.uri Kraus, Peter Alznauer, H. Tobias Frank, Irmgard 2020-05-25T08:12:44Z 2020-05-25T08:12:44Z 2019
dc.identifier.citation Kraus, Peter; Alznauer, H.Tobias; Frank, Irmgard: Modelling Vibrational Dissociation of [H2–HCO]+. In: ChemistrySelect 4 (2019), Nr. 33, S. 9794-9801. DOI:
dc.description.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. eng
dc.language.iso eng
dc.publisher Hoboken, NJ : Wiley-Blackwell Publishing, Inc.
dc.relation.ispartofseries ChemistrySelect 4 (2019), Nr. 33
dc.rights CC BY-NC-ND 4.0 Unported
dc.subject Car-Parrinello eng
dc.subject formyl cation eng
dc.subject hydrogen complex eng
dc.subject Molecular dynamics eng
dc.subject non-covalent interactions eng
dc.subject.ddc 540 | Chemie ger
dc.title Modelling Vibrational Dissociation of [H2–HCO]+
dc.type Article
dc.type Text
dc.relation.issn 2365-6549
dc.bibliographicCitation.issue 33
dc.bibliographicCitation.volume 4
dc.bibliographicCitation.firstPage 9794
dc.bibliographicCitation.lastPage 9801
dc.description.version publishedVersion
tib.accessRights frei zug�nglich

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