Calculations of long-range three-body interactions for He($n_0\,^{\lambda}S$)-He($n_0\,^{\lambda}S$)-He($n_0^{\prime}\,^{\lambda}L$)

TL;DR

This paper calculates long-range three-body interaction coefficients for helium atoms in various excited states, considering geometrical configurations and quantum states, providing data useful for potential energy surface modeling.

Contribution

It introduces a detailed theoretical framework for evaluating three-body long-range interactions in helium systems, including nonadditive effects and configuration dependence, using high-precision wave functions.

Findings

Calculated C3, C6, C8 coefficients for various helium states.

Demonstrated dependence of interaction coefficients on geometrical arrangements.

Provided results for both infinite and finite nuclear mass cases.

Abstract

We theoretically investigate long-range interactions between an excited $L$ state He atom and two identical $S$ state He atoms, for the cases of the three atoms all in spin singlet states or all in spin triplet states, denoted by He($n_0\,^{\lambda}S$)-He($n_0\,^{\lambda}S$)-He($n_0^{\prime}\,^{\lambda}L$), with $n_0$ and $n_0'$ principal quantum numbers, $\lambda=1$ or 3 the spin multiplicity, and $L$ the orbital angular momentum of a He atom. Using degenerate perturbation theory for the energies up to second-order, we evaluate the coefficients $C_3$ of the first order dipolar interactions and the coefficients $C_6$ and $C_8$ of the second order additive and nonadditive interactions. Both the dipolar and dispersion interaction coefficients, for these three-body degenerate systems, show dependences on the geometrical configurations of the three atoms. The nonadditive interactions start to appear in second-order. To demonstrate the results and for applications, the obtained coefficients $C_n$ are evaluated with highly accurate variationally-generated nonrelativistic wave functions in Hylleraas coordinates for He($1\,^{1}S$)-He($1\,^{1}S$)-He($2\,^{1}S$), He${(1\,^{1}S)}$-He${(1\,^{1}S)}$-He${(2\,^{1}P)}$, He${(2\,^{1}S)}$-He${(2\,^{1}S)}$-He${(2\,^{1}P)}$, and He${(2\,^{3}S)}$-He${(2\,^{3}S)}$-He${(2\,^{3}P)}$. The calculations are given for three like-nuclei for the cases of hypothetical infinite mass He nuclei, and of real finite mass $^4{}$He or $^3{}$He nuclei. The special cases of the three atoms in equilateral triangle configurations are explored in detail, and for the cases where one of the atoms is in a $P$ state, we also present results for the atoms in an isosceles right triangle configuration or in an equally spaced co-linear configuration. The results can be applied to construct potential energy surfaces for three helium atom systems.