The ground state van der Waals potentials of Zn-RG complexes (RG = He, Ne, Ar, Kr, Xe)

An accurate potential model for the a3Σu+ state of the lithium dimer

“…Paper PCCP gas dimers, 35 the alkaline earth dimers, [36][37][38][39][40][41] and of a number of other Zn, Cd and Hg containing dimers. [42][43][44][45][46][47] An important theoretical development is the surface integral method for the exchange energy. 48 When two atoms approach each other, the electrons interact mostly in the asymptotic region of the atom.…”

“…This procedure provides an excellent description of all the homonuclear and heteronuclear rare gas dimers, 35 the alkaline earth dimers, 36–41 and of a number of other Zn, Cd and Hg containing dimers. 42–47…”

Theoretical Study of Ground-State Barium–Rare Gas Van der Waals Complexes: Combining Rule Modeling and Ab Initio Calculations

“…Given the success of the TT model potential in previous studies, where it was effectively applied in generating homonuclear dimers of rare gas (RG 2 ) ,− and barium Ba 2 , as well as its effectiveness with a specific set of combining rules for generating interactions involving heterogeneous X–RG pairs, ,,− we hypothesize that this model, along with the same set of combining rules, can accurately describe the van der Waals interactions within the Ba–RG complexes (RG = He–Xe). In the current work, the TT potential model will be employed in conjunction with combining rules to calculate its parameters, including dispersion coefficients and Born–Mayer constants.…”

“…The Tang and Toennies (TT) model potential is widely used to handle van der Waals diatomic systems. It has been employed effectively to interpret the interactions among all 21 possible combinations of homogeneous and heterogeneous pairs of RG atoms and group 2 (Mg 2 , Ca 2 , Sr 2 , and Ba 2 ) pairs. − Furthermore, by employing this model and well-established sets of combining rules, the parameters C 6 , C 8 , C 10 , A , and b for mixed pairs X–RG (X = Hg, Zn Sr, Ca, Mg; RG = He–Xe) ,,− were determined from the parameters of homonuclear dimers X 2 and RG 2 .…”