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- W2183836610 abstract "Intrinsic reaction coordinate calculations were performed for the cis-trans isomerization reaction of diazene and its dihalogeno derivatives. The Continuous Symmetry Measures (CSM) method was applied for calculating the deviation from perfect along the reaction path. A unique symmetry-profile, which describes the change in along the reaction coordinate, was obtained for each case. A symmetry transition is identified at the extremum point along the symmetry-profile. At this point, the deviation of the molecule from the rotational of the reactant is the same as its deviation from the rotational of the product. The results also show that CSM can be used as an alternative reaction coordinate. Calculations at the DFT, HF and MP2 levels result in similar profiles, thus showing that the description of reaction paths in terms of CSM is a robust method that provides a new type of understanding of the structural and the geometrical changes that take place during a reaction." @default.
- W2183836610 created "2016-06-24" @default.
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- W2183836610 date "2008-01-01" @default.
- W2183836610 modified "2023-09-27" @default.
- W2183836610 title "Continuous Symmetry Analysis of the Cis-Trans Isomerizations of Diazene Derivatives: The Symmetry Transition Point" @default.
- W2183836610 hasPublicationYear "2008" @default.
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