dc.identifier.uri |
http://dx.doi.org/10.15488/9842 |
|
dc.identifier.uri |
https://www.repo.uni-hannover.de/handle/123456789/9899 |
|
dc.contributor.author |
Kraus, Peter
|
|
dc.contributor.author |
Alznauer, H. Tobias
|
|
dc.contributor.author |
Frank, Irmgard
|
|
dc.date.accessioned |
2020-05-25T08:12:44Z |
|
dc.date.available |
2020-05-25T08:12:44Z |
|
dc.date.issued |
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: https://doi.org/10.1002/slct.201902216 |
|
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.rights.uri |
https://creativecommons.org/licenses/by-nc-nd/4.0/ |
|
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.relation.doi |
https://doi.org/10.1002/slct.201902216 |
|
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 |
|