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- W2078334819 abstract "The changes in the electron density distribution caused by varying the OH bond length for HDO and OH− in uniform electric fields are investigated and related to the frequency shifts for the uncoupled O-H stretching vibration. Numerical integration of difference density maps, Δϱ=ϱ(rOH+ ΔrOH) -ϱ(rOH), reproduces the electronic contribution to δμ,∥total/ δrOH, if the integration is carried out to a distance of ≈3.5 Å from the O atom. The frequency shift δν is proportional to −E∥ × [dμ∥permanent(roH) /drOH] - 12E∥,[δμ∥induced(E∥, rOH )/δrOH] and electron density maps corresponding to the electronic part of these terms are presented. Experimentally it has been found that the OH− ion shows a frequency upshift when bound in a moderately strong field, while water molecules show a downshift. The electron density maps show why dμ∥permanent(roH) /drOH is positive for HDO and negative for OH −, resulting in a downshift for bound water an an upshift for bound OH−. For positive fields, δμ∥induced/ δroH is positive for both HDO and OH − and gives a downshift contribution." @default.
- W2078334819 created "2016-06-24" @default.
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- W2078334819 date "1995-02-01" @default.
- W2078334819 modified "2023-09-27" @default.
- W2078334819 title "OH bonds in electric fields: electron densities and vibrational frequency shifts" @default.
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- W2078334819 doi "https://doi.org/10.1016/0009-2614(94)01458-8" @default.
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