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- W1990862992 abstract "The Xe–H and F–Xe bond-length change and the harmonic vibrational frequency shift of the Xe–H and F–Xe stretching vibration of FXeH on formation of the linear FXeH…Y (Y = N2, CO, BF) complexes and the non-linear FXeH…FH and FH…FXeH complexes were determined by ab initio computations at the MP2/6-311++G(2d, 2p)/LJ level of theory. They were found to agree with predictions from perturbation theory involving the first and second derivatives of the interaction energy with respect to displacement of the Xe–H (F–Xe) bond length from its equilibrium value in the isolated FXeH monomer. Blue shifts of the Xe–H stretch were obtained for all of the complexes, except for FXeH…BF, and these results are rationalized using the model." @default.
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- W1990862992 date "2006-09-01" @default.
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- W1990862992 title "Harmonic vibrational blue shifts in FXeH…Y complexes (Y=N2, CO, BF and HF) predicted by a perturbative model" @default.
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- W1990862992 doi "https://doi.org/10.1016/j.chemphys.2006.06.012" @default.
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