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- W1983135269 abstract "Ab initio calculations at the levels of Møller—Plesset perturbation theory (MP4SDQ) and the configuration interaction (single and double excitations) method using polarized basis sets predict that both linear HPC and FPC are energy maxima with respect to the bending coordinate of HCP and FCP, respectively. HCP is the only minimum on its ground-state energy surface. For FCP, a second local minimum with a bend structure has been located and characterized. The barrier for fluorine rearrangement to the more stable isomer is somewhat small but large enough to allow the detection of the higher-lying isomer in an inert matrix at low temperature." @default.
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- W1983135269 date "1986-08-01" @default.
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- W1983135269 title "Ab initio study of structures and relative stabilities of RCP (R = H, F) and their energetically higher-lying isomers RPC" @default.
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- W1983135269 doi "https://doi.org/10.1016/0166-1280(86)80114-2" @default.
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