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Article Dans Une Revue Journal of Physical Chemistry A Année : 2019

Polarization of Electron Density Databases of Transferable Multipolar Atoms

Résumé

Polarizability is a key molecular property involved in either macroscopic (i.e., dielectric constant) and microscopic properties (i.e., interaction energies). In rigid molecules, this property only depends on the ability of the electron density (ED) to acquire electrostatic moments in response to applied electric fields. Databases of transferable electron density fragments are a cheap and efficient way to access molecular EDs. This approach is rooted in the relative conservation of the atomic ED between different molecules, termed transferability principle. The present work discusses the application of this transferability principle to the polarizability, an electron density-derived property, partitioned in atomic contributions using the Quantum Theory of Atoms In Molecules topology. The energetic consequences of accounting for in situ deformation (polarization) of database multipolar atoms are investigated in detail by using a high-quality quantum chemical benchmark.
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Dates et versions

hal-02355909 , version 1 (08-11-2019)

Identifiants

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Theo Leduc, Emmanuel Aubert, Enrique Espinosa, Christian Jelsch, Cristian Iordache, et al.. Polarization of Electron Density Databases of Transferable Multipolar Atoms. Journal of Physical Chemistry A, 2019, 123 (32), pp.7156-7170. ⟨10.1021/acs.jpca.9b05051⟩. ⟨hal-02355909⟩
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