Hyperspherical coupled channel calculations of energy and structure of 4He–4He–Li+ and its isotopic combinations

Abstract

The ground state vibrational energy and spatial features of (4)He-(4)He-Li(+) and its triatomic isotopic complexes are studied using the slow variable discretization (SVD) method in the hyperspherical coordinates for the zero total angular momentum. Our results show that the dominant structure of the system is an isosceles triangle with the shorter side associated with the two Li(+)-He distances using the sum-of-potential approximation. Corrections caused by the induced dipole-induced dipole interactions on the He atoms are also investigated. The effects are seen to be small and have a minor influence on the binding energy and the structure of present system. The results are also compared with the full ab initio calculations including all the three-body interactions and information of three-body corrections is obtained.

Helium nanodroplets as an efficient tool to investigate hydrogen attachment to alkali cations

“…An important point to be emphasized is the different representation of the long range in Na + (H 2 ) n and Na 2 + (H 2 ) n clusters stability which is controlled by the induction attraction. In particular, while Na + is a charge point, 36–38 Na 2 + is a strongly polarizable and elongated ionic diatom 39,40 showing an equilibrium distance, R e , of 3.71 Å and a strongly anisotropic charge distribution, as suggested by its high electric quadrupole moment (see the ESI†). Therefore, the radial dependence of the induction attraction for configurations involving Na 2 + aligned along the intermolecular distance (see configurations L and T b in the Potential Energy Surfaces section of the ESI†) assumes the canonical R −4 dependence (such as that for Na + ) only asymptotically ( R ⪢ R e ), while in the region of interest for cluster stability ( R ∼ R e ) the R −6 dependence, typical of a dipole, is found to be more appropriate (see Fig.…”

Lithium ions solvated in helium

“…In an attempt to test the effect of 3B terms on our present results we introduce a conveniently damped induced dipole-induced dipole interaction contributions as in ref. 25 and calculate the corresponding evaporation energies.…”

“…The corresponding parameters for both the He–He and He–Li + potentials using the ILJ analytical expression are given in Table 1 . The effects of 3B terms are investigated by introducing an induced dipole-induced dipole interaction as that employed in previous studies 13 , 25 with damping functions in our PES: where α = 1.31 a 0 3 for the He polarizability, r i and r j are He–Li + distances, r ij is the He–He distance, and g n ( r i ) = f n ( r i )/ r n i , where f n ( r ) are the damping functions expressed as: 26 with b being equal to 2.9 a 0 –1 or 3.2 a 0 –1 for the He–Li + and He–He interaction, respectively. The 3B calculation has been performed with a value of β = 9 in the ILJ description of the He–He interaction.…”

Observation of Multiple Ordered Solvation Shells in Doped Helium Droplets: The Case of HeNCa2+

“…The He–Ca 2+ 2B interaction is then analytically represented by means of an improved Lennard-Jones (ILJ) formulation 40 and a 3B noncovalent contribution based on the dominant induced dipole–induced dipole interaction term. 20 , 41 , 42 Further details and the corresponding analytical expressions of the PES employed in our calculations are shown in the Supporting Information .…”

“…We have verified that the used basis set is large enough to guarantee well converged interaction energies, which are found to differ by less than 1% from those obtained in the minimum region with the d-aug-cc-pV5Z/def2-AQZVPP set. The He–Ca 2+ 2B interaction is then analytically represented by means of an improved Lennard-Jones (ILJ) formulation and a 3B noncovalent contribution based on the dominant induced dipole–induced dipole interaction term. ,, Further details and the corresponding analytical expressions of the PES employed in our calculations are shown in the Supporting Information.…”