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\_
The effect of vibrational motion on the electron charge difference density
β Scribed by M.W. Thomas
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 225 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
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.
π SIMILAR VOLUMES
SCE' wavefunctions with similar extended Gaussian bases for the series HCOX with X = H, OH ( s y n and a n t i ) , NHz, CN, and F yield closely similar charge deformation density maps in the formyl region of all six molecules. The differences, measured by moments of partitioned atomic deformation de
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