Interaction forces and anisotropy analysis of the collision between an alkali ionic diatomic molecule and rare gas atoms
Author
Asiri, Yassmin Hassn Ali .
Abstract
We study theoretically the collision between an alkali ionic diatomic molecule K in equilibrium distance and rare gas (Xe) atoms. Using the non-empirical pseudopotential the system reduce into two cores K+, n rare gas (Xe) atoms and one valence's electron. The interaction between valence's electron and K+Xe is computed using ab initio method. The K+Xe interaction take from the accurate coupled cluster simple and double excitation (CCSD) calculations of potential of the Viehland et al. and fitted to analytical form of Tang Toennies. The interaction is computed using Lennard-Jones empirical potential. The structural and spectroscopic properties of the interaction K2+(X2Σg+)-Xe have been computed for a fixed distance of the K2+(X2Σg+) corresponding to the equilibrium distance (Re=8.58 a. u.) and for an extensive range of the remaining two Jacobi coordinates, R and �. The Geometries and stability of the �2+(�2��+) interacting with small(�=1−3) clusters determined by exploring their potential energy surfaces for different symmetries. We find that the most stable isomers are C∞v(11), C2v(23) and C3v(31). To our best knowledge, there are no...
