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- W2024657927 abstract "Abstract The direct ab initio generation of potential energy surfaces for an elementary chemical reaction is discussed from the viewpoint of its use in dynamical calculations within the hyperspherical coordinate framework. An example is given of the reaction O(3P)+H2→OH+H, for which kinetic paths (valley bottoms and ridge) as a function of the kinetic radius are computed at the complete active space SCF level. Along the kinetic paths energies are refined using extensive multi-reference configuration interaction calculations." @default.
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- W2024657927 date "1989-10-01" @default.
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- W2024657927 title "Potential energy surfaces in hyperspherical coordinates: AB initio kinetic paths for the O(3P)+H2 reaction" @default.
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- W2024657927 doi "https://doi.org/10.1016/0009-2614(89)85121-8" @default.
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