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- W2019557675 abstract "A parameter‐free theoretical determination of the rotational state distribution of the CN fragment from photodissociation of ClCN at 193 nm is presented. The ground‐ and excited‐state potential energy surfaces are calculated at a grid of points corresponding to bent and linear geometries using density functional theory. The points are fit to a functional form similar to one used previously in model studies of the effects of bending forces during ICN photodissociation. Rotational state distributions are obtained by a modified quasiclassical method. Comparison of the results obtained at 0 and 300 K are in excellent agreement with experimental determination of the rotational state distribution of the CN fragment for ClCN photodissociation. The importance of the bending force in the excited state (which results in extensive population in the rotational states j=50–65 of the CN fragment) is discussed." @default.
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- W2019557675 title "The photodissociation of ClCN: A theoretical determination of the rotational state distribution of the CN fragment" @default.
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- W2019557675 doi "https://doi.org/10.1063/1.450480" @default.
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