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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 57, 1986 - Issue 4
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Original Articles

Theoretical studies of I.R. intensities in Zn2+OH2 and Mg2+OH2

Kersti Hermansson Institute of Chemistry, University of Uppsala, Box 531, S-75121, Uppsala, Sweden
,
Jan Lindgren Institute of Chemistry, University of Uppsala, Box 531, S-75121, Uppsala, Sweden
&
Hans Ågren Institute of Quantum Chemistry, University of Uppsala, S-75120, Uppsala, Sweden
Pages 857-863 | Received 29 Jul 1985, Accepted 21 Oct 1985, Published online: 26 Oct 2007
 
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Abstract

SCF and MCSCF calculations of infrared OH stretching band intensities are reported for the Mg2+OH2 and Zn2+OH2 complexes and for the free water molecule. The results are utilized in a discussion on the origin of the observed differences in infrared band intensities for hydrated ions in aqueous solutions.

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