Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density
Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density
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从实验电子密度计算分子和晶体的某些特性的现代可能性
DOI：
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
V. Tsirelson
中科院分区：
文献类型：
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作者：
A. Stash;V. Tsirelson
考虑了用多极模型从精确x射线衍射实验重建的电子密度计算分子和晶体某些性质的方法。这些性质一方面包括电子密度和晶体内部静电场的特性，另一方面包括局部电子能（动能、势、总）、交换能密度、电子对局域化函数、局域化轨道定位器、有效晶体势等。结果表明，这些特征在以电子密度梯度的零通量表面为界的伪原子体积上的积分，可以直接从实验中根据原子贡献来表征分子和晶体的性质。本文简要介绍了实现这些可能性的计算机程序WinXPRO2004。
Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes it possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.