dc.identifier.uri |
http://dx.doi.org/10.15488/15027 |
|
dc.identifier.uri |
https://www.repo.uni-hannover.de/handle/123456789/15146 |
|
dc.contributor.author |
Frank, Irmgard
|
|
dc.date.accessioned |
2023-10-18T08:37:09Z |
|
dc.date.available |
2023-10-18T08:37:09Z |
|
dc.date.issued |
2020 |
|
dc.identifier.citation |
Frank, I.: Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives. In: ChemistrySelect 5 (2020), Nr. 6, S. 1872-1877. DOI: https://doi.org/10.1002/slct.202000066 |
|
dc.description.abstract |
It is still true that chemical reactions can be explained by a quantum treatment of the electrons and a classical motion of the nuclei. The paper tries to make this finding more plausible by examining elementary ground and excited state reactions using Car-Parrinello and Born-Oppenheimer molecular dynamics. Several different reaction pathways leading to different products were observed for the chlor methane photoreaction, illustrating the classical chaos connected with molecular dynamics on-the-fly simulations. Kasha's rule saying that all photochemistry occurs in the first excited state is preserved one more time. |
eng |
dc.language.iso |
eng |
|
dc.publisher |
Weinheim : Wiley-VCH |
|
dc.relation.ispartofseries |
ChemistrySelect 5 (2020), Nr. 6 |
|
dc.rights |
CC BY 4.0 Unported |
|
dc.rights.uri |
https://creativecommons.org/licenses/by/4.0 |
|
dc.subject |
Ab-initio molecular dynamics |
eng |
dc.subject |
classical motion of nuclei |
eng |
dc.subject |
density functional theory |
eng |
dc.subject |
reaction dynamics |
eng |
dc.subject |
reaction mechanisms |
eng |
dc.subject.ddc |
540 | Chemie
|
|
dc.title |
Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives |
eng |
dc.type |
Article |
|
dc.type |
Text |
|
dc.relation.essn |
2365-6549 |
|
dc.relation.issn |
2365-6549 |
|
dc.relation.doi |
https://doi.org/10.1002/slct.202000066 |
|
dc.bibliographicCitation.issue |
6 |
|
dc.bibliographicCitation.volume |
5 |
|
dc.bibliographicCitation.firstPage |
1872 |
|
dc.bibliographicCitation.lastPage |
1877 |
|
dc.description.version |
publishedVersion |
eng |
tib.accessRights |
frei zug�nglich |
|