Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives

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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

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Sum total of downloads: 15




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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.
License of this version: CC BY 4.0 Unported
Document Type: Article
Publishing status: publishedVersion
Issue Date: 2020
Appears in Collections:Naturwissenschaftliche Fakultät

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1 image of flag of Germany Germany 7 46.67%
2 image of flag of United States United States 6 40.00%
3 image of flag of Netherlands Netherlands 1 6.67%
4 image of flag of China China 1 6.67%

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