Higher order two- and three-body dispersion coefficients for alkali isoelectronic sequences by a variationally stable procedure

Abstract

Using the variationally stable method of Gao and Starace, and the simple ground state wave function of the valence electron previously suggested by Patil and Tang, the multipolar polarizabilities of Li, Na, K, Rb, Cs, Be(+), Mg(+), Ca(+), Sr(+), Ba(+), the two-body dispersion coefficients of homonuclear and heteronuclear interactions from C(6) to C(40), as well as the three-body dispersion coefficients Z(L(1), L(2), L(3)) (up to L(i) = 5), are investigated. Higher order van der Waals dispersion coefficients C(n) (n > 24) and Z(L(1), L(2), L(3)) (L(i) > 3) are reported for the first time. Comparisons with previous calculations found in the literature show that this approach is capable of yielding precise and fast convergent values for higher order dispersion coefficients for alkali-metal atoms.

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

“…for the Na-Ne-Ne Z 112 , which is 7% smaller than the present value. The present CICP calculations expose the limitations of the structure models underlying the Huang and Sun [45] and Patil and Tang [48] tabulations. The Patil and Tang three-body coefficients, Z 111 and Z 112 were used as input in an attempt to make a global triatomic potential surface for three lithium atoms [5].…”

“…Value given is mean of the lower and upper limits. [29] f MBPT [31] g Asymptotic wave function [45] B. Homonuclear trimers Dispersion coefficients for the homonuclear trimers are given in Table V. The atoms presented are hydrogen, the rare gases, the alkali atoms, and the alkaline earth atoms.…”

“…The atoms presented are hydrogen, the rare gases, the alkali atoms, and the alkaline earth atoms. Values of Z 111 for most of these atoms have been published previously [22,23,26,29,[31][32][33][34][45][46][47][48].…”

“…For the alkali atoms there have also been estimates of the three-body dispersion coefficients based on a simple model potential tuned to give the correct binding energies for the lowest state in each angular momentum [45,48]. The Z 112 results of Huang and Sun [45] are listed in Table V.…”

Two-dipole and three-dipole dispersion coefficients for interaction of alkaline-earth atoms with alkaline-earth atoms and alkaline-earth ions

“…These calculations were based on Axilrod-Teller-Muto and London expressions where the required dispersion coefficients C 6 and C 9 , are evaluated from the electron density. These coefficients were investigated by Huanga & Sun [50] using a variational stable method of Gao & Starace [51], as well as the simple ground state wavefunction of the valence electron previously suggested by Patil & Tang [48].…”