Multidimensional characterization of the conical intersection seam in the normal mode space

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Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers. The nonadiabatic bifurcation behavior of the reactive flux into either the Herzberg type-I (electronic) or type-II (vibrational) predissociation pathway is found to be strongly dependent on the quantum nature of the S-1/S-2 vibronic eigenstate, providing the essential information about structure and dynamic character of the conical intersection seam projected onto the normal mode space. By modifying the nature of the normal mode space through partial or full H/D substitution of the molecule, multiple aspects of the conical intersection seam could be characterized from different viewpoints set by the adjusted normal mode space. Theoretical calculations of potential energy curves along selected normal mode displacements support the experiment.
Publisher
ROYAL SOC CHEMISTRY
Issue Date
2020-07
Language
English
Article Type
Article
Citation

CHEMICAL SCIENCE, v.11, no.11, pp.6856 - 6861

ISSN
2041-6520
DOI
10.1039/d0sc02045a
URI
http://hdl.handle.net/10203/275929
Appears in Collection
CH-Journal Papers(저널논문)
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