Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators.

ABSTRACT: Repulsive short-range and attractive long-range van der Waals (vdW) forces play an appreciable role in the behavior of extended molecular systems. When using empirical force fields, the most popular computational methods applied to such systems, vdW forces are typically described by Lennard-Jones-like potentials, which unfortunately have a limited predictive power. Here, we present a universal parameterization of a quantum-mechanical vdW potential, which requires only two free-atom properties─the static dipole polarizability α₁ and the dipole-dipole C₆ dispersion coefficient. This is achieved by deriving the functional form of the potential from the quantum Drude oscillator (QDO) model, employing scaling laws for the equilibrium distance and the binding energy,

SUBMITTER: Khabibrakhmanov A 

PROVIDER: S-EPMC10653113 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature