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Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives
Author(s) -
Frank Irmgard
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202000066
Subject(s) - excited state , motion (physics) , physics , molecule , dynamics (music) , molecular dynamics , quantum , electron , ground state , classical mechanics , statistical physics , chemical physics , chemistry , atomic physics , quantum mechanics , acoustics
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.