Population analysis electrostatic potential

The book covers a gamut of related topics such as methods for determining atoms-in-molecuies, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity. 

Crystal can compute a number of properties, such as Mulliken population analysis, electron density, multipoles. X-ray structure factors, electrostatic potential, band structures, Fermi contact densities, hyperfine tensors, DOS, electron momentum distribution, and Compton profiles. 

The electrostatic potential F(r,) at a given point i created in the neighboring space by the nuclear charges and the electronic distribution of a molecule can be calculated from the molecular wave function (strictly speaking from the corresponding first-order density function). As this quantity is directly obtainable from the wave function, it does not suffer from the drawbacks inherent in the classical population analysis. 

Among the dissociated configurations here considered only Ifi can be generated at low temperature, while the others are excluded for two different reasons at the isolated anion vacancy the activation energy is relatively small but the process is endothermic at the tub an enormous barrier prevents the To. configuration to be appreciably populated. It is clear from the present analysis that an accurate description of the electrostatic potential in the proximity of the defects is mandatory for obtaining reliable information about their activity in this kind of processes. Embedded cluster techniques like those here employed seem particularly appropriate in this respect. 

Once the multipole analysis of the X-ray data is done, it provides an analytical description of the electron density that can be used to calculate electrostatic properties (static model density, topology of the density, dipole moments, electrostatic potential, net charges, d orbital populations, etc.). It also allows the calculation of accurate structure factors phases which enables the calculation of experimental dynamic deformation density maps [16] ... 

Population Analysis Based on the Electrostatic Potential 220 11.7.2 The Dipole Moment of CO 286... 

The electrostatic potential V(r) gives more detailed and less ambiguous information than a population analysis, being a function computed in the overall molecular surrounding space. 

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