Quantifying steric effect with experimental electron density

Tsirelson, Vladimir G.; Stash, Adam I.; Liu, Shubin
September 2010
Journal of Chemical Physics;9/21/2010, Vol. 133 Issue 11, p114110
Academic Journal
Using experimental electron densities, the recent effort of quantifying steric effect within the framework of density functional theory is continued. In this work, steric potential, steric field, and steric charge distributions are systematically examines for diamond and boron nitride crystals. Bader's zero-flux condition has been employed to discuss the atomic contributions of these quantities. Two new concepts, characteristic radius rs of steric field and atomic steric charge qs, are introduced in this work, which are intrinsic properties of a system and thus can be used to characterize atomic properties in a molecule or crystal. We anticipate that these steric effect related quantities together with the new concepts introduced in this work can be applied to characterize variety categories of the chemical bonds or weak interactions and provide in-depth insights to a wide range of organic, inorganic, and biological systems.


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