NDLI: The Influence of Intermolecular Interactions on the Electron-Density Distribution . A Comparison of Experimental and Theoretical Results for a-Oxalic Acid Dihydrate *

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The Influence of Intermolecular Interactions on the Electron-Density Distribution . A Comparison of Experimental and Theoretical Results for a-Oxalic Acid Dihydrate *

Content Provider	Semantic Scholar
Author	Trevor
Copyright Year	1988
Abstract	The experimental electron-density distribution in ~toxalic acid dihydrate, a-C2H204.2H20, as measured by Dam, Harkema & Feil [Acta Cryst. (1983), B39, 760-768], is compared with results from a theoretical density-functional calculation, with a local approximation to exchange and correlation. The agreement between the multipole-refined experimental and the refined vibrationally averaged theoretical electrondensity distribution improves significantly when taking into account the effects of hydrogen bonding and crystal environment. A comparison of structure factors based on the experimental electron-density distribution with those based on the vibrationally averaged theoretical molecular-density distributions, yielded an R factor of 1.3%. Inclusion of the effects of hydrogen bonding in the theoretical model lowered the R factor to 1.1%. When the effects of the crystal environment were taken into account, a further lowering to 1.0% resulted.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://doc.utwente.nl/59221/1/Krijn88influence.pdf
Language	English
Access Restriction	Open
Subject Keyword	Acta Informatica Approximation Computer simulation Electron Hydrogen Bonding Interaction Oxalic Acid Pyschological Bonding R Factors Registered jack Salicylic Acid 20 MG/ML Medicated Liquid Soap Thioctic Acid alpha-cobratoxin (1-24) amide
Content Type	Text
Resource Type	Article

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