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- W2084410617 abstract "Two principal defects of existing treatments of vibration frequency shifts in solution are discussed. Instead of representing the vibrating molecule by a point dipole, a more realistic description should be given by using a multipole expansion of the electrostatic potential energy. The results of multipole calculations are given for a simplified effective charge model, in a spherical cavity, appropriate to XY4 molecules and the frequency shift data for Group IVB hydrides discussed. It is shown that the dipole-induced dipole term in the potential energy may amount to as little as 30 per cent of the total electrostatic contribution, the proportion being rather less for stretching than for bending modes. The point polarized atom model employed by Linevsky for LiF in inert gas matrices is compared with the cavity model and shown to predict much smaller shifts than the latter. Second order perturbation treatments are carried out to determine matrix elements for LiF and CO, and the very great contribution of the anharmonic terms to the frequency shift in LiF displayed. The calculated shift is even greater when the higher multipole terms appropriate to an effective charge model are included (∼190 cm−1 in Xe). The chief result of the increase in calculated negative shift due to classical electrostatic forces is to enhance the role played by repulsive forces. An alternative assignment is proposed for the two bands associated with CO in both Ar and Kr matrices." @default.
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- W2084410617 date "1967-08-01" @default.
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- W2084410617 title "Infra-red spectra of crystals—IV. Matrix shifts and the contribution from classical electrostatic forces" @default.
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- W2084410617 doi "https://doi.org/10.1016/0584-8539(67)80133-8" @default.
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