JavaScript is disabled for your browser. Some features of this site may not work without it.
Originalpublikation
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
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.