Four-Dimensional Scaling of Dipole Polarizability: From Single-Particle Models to Atoms and Molecules.

ABSTRACT: Scaling laws enable the determination of physicochemical properties of molecules and materials as a function of their size, density, number of electrons or other easily accessible descriptors. Such relations can be counterintuitive and nonlinear, and ultimately yield much needed insight into quantum mechanics of many-particle systems. In this work, we show on the basis of single-particle models, multielectron atoms and molecules that the dipole polarizability of quantum systems is generally proportional to the fourth power of a characteristic length, computed from the ground-state wave function. This four-dimensional (4D) scaling is independent of the ratio of bound-to-bound and bound-to-continuum electronic transitions and applies to many-electron atoms when a correlated length metric is used. Finally, this scaling law is applied to predict the polarizability of molecules by electrostatically coupled atoms-in-molecules approach, obtaining approximately 8% absolute and relative accuracy with respect to hybrid density functional theory (DFT) on the QM7-X data set of organic molecules, providing an efficient and scalable model for the anisotropic polarizability tensors of extended (bio)molecules.

SUBMITTER: Goger S 

PROVIDER: S-EPMC11325554 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature