Influence of rigid-body motion on the deformation electron density of H2O
โ Scribed by Kersti Hermansson
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 547 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The influence of translational and librational motion on the theoretical deformation electron density of a water molecule is investigated. The translational motiqn dominates the thermal smearing ekcept in the vicinity of the hydrogen atoms at low temperatures_
๐ SIMILAR VOLUMES
The effect of the internal vibrational motion on the electron difference density has been studied for the hydrogen molecular ion H:. The effect is quite small although there are differences between the static and dynamic densities near the nuclei.
A molecular-orbital study. performed using both multiple scattering Xa and ab uuuo SCF models, is reported for tie 'protonauon process of 02, 0; and O2 The main features of both molecular electrostatic potential and electron deformauon density WUIOUT maps are compared and drscussed.
The experimental electron density in diborane is compared with the dynamic one derived from an SCF density calculated by an extended plus polarization basis set. The effect of the polarization functions is a lengthening of the B-H bonds and the best agreement is now obtained for the experimental geo