Atoms in crystals--from experimental charge densities

Area of Science:

• Quantum chemistry
• Solid-state chemistry

Background:

• The Bader's theory of atoms in molecules provides a method for partitioning molecular properties.
• Experimental charge density studies offer valuable data for theoretical analysis.

Purpose of the Study:

• To implement Bader's virial fragmentation method using experimental electron densities.
• To determine integrated atomic properties from accurate charge-density data.

Main Methods:

• Application of Bader's virial fragmentation to experimental electron densities.
• Utilizing charge density data from methylammonium hydrogen succinate monohydrate and methylammonium hydrogen maleate.

Main Results:

• Successful implementation of the virial fragmentation method for experimental data.
• Calculation of integrated atomic properties for the studied compounds.

Conclusions:

• The Bader's method is applicable to experimentally determined electron densities.
• This approach allows for the derivation of atomic properties from experimental data.