The long-range non-additive three-body dispersion interactions for the rare gases, alkali and alkaline-earth atoms

TL;DR

This paper calculates long-range three-body dispersion interaction coefficients for various atomic combinations, including rare gases and alkali/alkaline-earth atoms, providing comprehensive data on non-additive dispersion effects.

Contribution

It provides the first extensive computation and compilation of three-body dispersion coefficients for a wide range of atomic combinations, including dipole, quadrupole, and octupole interactions.

Findings

Computed $Z$ coefficients for multiple atomic combinations.

Provided data for homonuclear and heteronuclear trimers.

Supplied comprehensive supplementary data for all atomic pairs.

Abstract

The long-range non-additive three-body dispersion interaction coefficients $Z_{111}$, $Z_{112}$, $Z_{113}$, and $Z_{122}$ are computed for many atomic combinations using standard expressions. The atoms considered include hydrogen, the rare gases, the alkali atoms (up to Rb) and the alkaline-earth atoms (up to Sr). The term $Z_{111}$, arising from three mutual dipole interactions is known as the Axilrod-Teller-Muto coefficient or the DDD (dipole-dipole-dipole) coefficient. Similarly, the terms $Z_{112}$, $Z_{113}$, and $Z_{122}$ arise from the mutual combinations of dipole (1), quadrupole (2), and octupole (3) interactions between atoms and they are sometimes known, respectively, as DDQ, DDO, and DQQ coefficients. Results for the four $Z$ coefficients are given for the homonuclear trimers, for the trimers involving two like-rare-gas atoms, and for the trimers with all combinations of the H, He, Li atoms. An exhaustive compilation of all coefficients between all possible atomic combinations is presented as supplementary data.