Department of Quantum Chemistry, Mendeleev University of Chemical Technology, Miusskaya Sq. 9, Moscow 125047, Russia.
J Chem Phys. 2010 Sep 21;133(11):114110. doi: 10.1063/1.3492377.
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 r(s) of steric field and atomic steric charge q(s), 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.
利用实验电子密度，在密度泛函理论框架内定量研究空间位阻效应的最新研究成果得以继续。在这项工作中，系统地研究了金刚石和氮化硼晶体的位阻势、位阻场和位阻电荷分布。采用 Bader 的零通量条件来讨论这些量的原子贡献。在这项工作中引入了两个新概念，即位阻场的特征半径 r(s)和原子位阻电荷 q(s)，它们是系统的固有特性，因此可用于表征分子或晶体中的原子特性。我们预计，这些与位阻效应相关的量以及本工作中引入的新概念，可以用于表征各种类型的化学键或弱相互作用，并为广泛的有机、无机和生物体系提供深入的见解。
