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http://dx.doi.org/10.25673/115387
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DC Element | Wert | Sprache |
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dc.contributor.author | Reimann, Marc | - |
dc.contributor.author | Kirsch, Christoph | - |
dc.contributor.author | Sebastiani, Daniel | - |
dc.contributor.author | Kaupp, Martin | - |
dc.date.accessioned | 2024-03-19T09:34:58Z | - |
dc.date.available | 2024-03-19T09:34:58Z | - |
dc.date.issued | 2024 | - |
dc.identifier.uri | https://opendata.uni-halle.de//handle/1981185920/117341 | - |
dc.identifier.uri | http://dx.doi.org/10.25673/115387 | - |
dc.description.abstract | A previous controversial discussion regarding the interpretation of Rydberg spectra of gaseous dimethylpiperazine (DMP) as showing the co-existence of a localized and delocalized mixed-valent DMP+ radical cation is revisited. Here we show by high-level quantum-chemical calculations that an apparent barrier separating localized and delocalized DMP+ minima in previous multi-reference configuration-interaction (MRCI) calculations and in some other previous computations were due to unphysical curve crossings of the reference wave functions. These discontinuities on the surface are removed in state-averaged MRCI calculations and with some other, orthogonal high-level approaches, which do not provide a barrier and thus no localized minimum. We then proceed to show that in the actually observed Rydberg state of neutral DMP the 3s-type Rydberg electron binds more strongly to a localized positive charge distribution, generating a localized DMP* Rydberg-state minimum, which is absent for the DMP+ cation. This work presents a case where interactions of a Rydberg electron with the underlying cationic core alter molecular structure in a fundamental way. | eng |
dc.language.iso | eng | - |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | - |
dc.subject.ddc | 540 | - |
dc.title | Rydberg electron stabilizes the charge localized state of the diamine cation | eng |
dc.type | Article | - |
local.versionType | publishedVersion | - |
local.bibliographicCitation.journaltitle | Nature Communications | - |
local.bibliographicCitation.volume | 15 | - |
local.bibliographicCitation.issue | 1 | - |
local.bibliographicCitation.publishername | Nature Publishing Group UK | - |
local.bibliographicCitation.publisherplace | [London] | - |
local.bibliographicCitation.doi | 10.1038/s41467-023-44526-y | - |
local.openaccess | true | - |
dc.identifier.ppn | 1877955213 | - |
cbs.publication.displayform | 2024 | - |
local.bibliographicCitation.year | 2024 | - |
cbs.sru.importDate | 2024-03-19T09:34:36Z | - |
local.bibliographicCitation | Enthalten in Nature Communications - [London] : Nature Publishing Group UK, 2010 | - |
local.accessrights.dnb | free | - |
Enthalten in den Sammlungen: | Open Access Publikationen der MLU |
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Datei | Beschreibung | Größe | Format | |
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s41467-023-44526-y.pdf | 626.55 kB | Adobe PDF | ![]() Öffnen/Anzeigen |