Issue 0, 1978

Calculated and observed isotope effects with easily polarizable hydrogen and deuterium bonds

Abstract

On the basis of former ab initio calculations on H5O+2, the deuterium bond of D5O+2 is treated by considering vibrations in two dimensions. Vibrational energy levels, intensities and polarizabilities dependent on the electrical field strengths at the deuterium bond are calculated for a variety of bond lengths. From the absorption intensities continuous absorption spectra are calculated, taking into account distributions of electrical field strengths and O–O distances. These continua are compared with i.r. spectra of aqueous solutions of HCl or DCl and H2SO4 or D2SO4 in H2O or D2O, respectively. The calculated isotope factor of the intensity IνOH/IνOD, which is dependent on wavenumber, agrees with experimental data.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans. 2, 1978,74, 1238-1245

Calculated and observed isotope effects with easily polarizable hydrogen and deuterium bonds

R. Janoschek, A. Hayd, E. G. Weidemann, M. Leuchs and G. Zundel, J. Chem. Soc., Faraday Trans. 2, 1978, 74, 1238 DOI: 10.1039/F29787401238

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