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The theoretical electron density in lithium hydroxide monohydrate
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1982 (English)In: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), ISSN 0567-7408, Vol. B38, 2563-2569 p.Article in journal (Refereed) Published
Abstract [en]

The electron density in LiOH.H 2O has been determined by ab initio MO-LCAO-SCF calculations. All nearest neighbours to the H 2O molecule and the OH - ion, respectively, have been included explicitly in the calculations; next-nearest and more-distant neighbours have been simulated by point charges. The theoretical electron density maps are compared with experimental maps with good overall agreement. The influence of intermolecular bonding in the crystal is found to be twofold. Firstly, the overall polarization of the H 2O molecule and the OH - ion is increased significantly. Secondly, the electron density around the O nuclei in H 2O and OH - is rearranged, leading to the decrease of density in the lone-pair directions. The reasons for this decrease are discussed in some detail.

Place, publisher, year, edition, pages
1982. Vol. B38, 2563-2569 p.
Keyword [en]
Theoretical or Mathematical/ ab initio calculations, bond angles, bond lengths, crystal atomic structure of inorganic compounds, LCAO calculations, lithium compounds, molecular orbitals calculations, SCF calculations/ bond lengths, electron density, LiOH.H 2O, ab initio MO-LCAO-SCF calculations, H 2O molecule, OH - ion, intermolecular bonding, polarization, O nuclei, lone-pair/ A6150L Crystal binding A6160 Crystal structure of specific inorganic compounds
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-228746ISI: 1973755OAI: oai:DiVA.org:uu-228746DiVA: diva2:734787
Available from: 2014-07-21 Created: 2014-07-21 Last updated: 2014-07-21

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