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On functions and quantities derived from the experimental electron density.

Vladimir Tsirelson¹, Adam Stash

¹Mendeleev University of Chemical Technology, Miusskaya Square 9, 125047 Moscow, Russia. tsirel@muctr.edu.ru

Acta Crystallographica. Section A, Foundations of Crystallography

|October 13, 2004

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Accurate X-ray diffraction data enables calculation of molecular and crystal properties using a multipole electron-density model. This method derives atomic contributions directly from experimental data, offering insights into electronic and thermodynamic properties.

Area of Science:

Solid-state chemistry
Quantum chemistry
Crystallography

Background:

Accurate X-ray diffraction data is crucial for understanding material properties.
Electron density models provide a fundamental description of chemical bonding and electronic structure.

Purpose of the Study:

To develop and apply a method for calculating molecular and crystal properties from accurate X-ray diffraction data.
To derive atomic contributions to various properties directly from experimental electron density distributions.

Main Methods:

Restoration of a multipole electron-density model from accurate X-ray diffraction data.
Integration of local electronic and thermodynamic functions (energy density, temperature, entropy) over atomic basins defined by the zero-flux condition.
Calculation of local Fermi momentum and one-electron potential distributions.

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Main Results:

Demonstrated the calculation of electronic and exchange energy-density distributions.
Presented local temperature and entropy distributions.
Successfully applied the method to diverse materials including diamond, ionic solids, molecular crystals, and a high-Tc superconductor.

Conclusions:

The multipole electron-density model derived from X-ray diffraction data allows for the direct calculation of atomic contributions to molecular and crystal properties.
This approach provides a robust method for analyzing electronic and thermodynamic characteristics of materials at an atomic level.