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O-H BONDS IN ELECTRIC-FIELDS - ELECTRON-DENSITIES AND VIBRATIONAL FREQUENCY-SHIFTS
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1995 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 233, no 4, 376-382 p.Article in journal (Refereed) Published
Abstract [en]

The changes in the electron density distribution caused by varying the O-H 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, Delta rho=rho(r(OH)+Delta r(OH))-rho(r(OH)), reproduces the electronic contribution to theta mu(parallel to)(total)/theta r(OH), if the integration is carried out to a distance of approximate to 3.5 Angstrom from the O atom. The frequency shift Delta nu, is proportional to -E(parallel to) X[d mu(parallel to)(permanent)(r(OH))/dr(OH)]-1/2E(parallel to)[theta mu(parallel to)(induced)(E(parallel to), r(OH))/theta r(OH)] and electron density maps corresponding to the electronic parts 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 d mu(parallel to)(permanent)(r(OH))/dr(OH) is positive for HDO and negative for OH-, resulting in a downshift for bound water an an upshift for bound OH-. For positive fields, theta mu(parallel to)(induced)/theta r(OH) is positive for both HDO and OH- and gives a downshift contribution.

Place, publisher, year, edition, pages
1995. Vol. 233, no 4, 376-382 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-228997DOI: 10.1016/0009-2614(94)01458-8ISI: A1995QG95200008OAI: oai:DiVA.org:uu-228997DiVA: diva2:735340
Available from: 2014-07-25 Created: 2014-07-25 Last updated: 2017-12-05

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HERMANSSON, KERSTI

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