Electronic and dynamic properties of atom-diatom and diatom-diatom interactions

In this thesis, after calculating equilibrium geometry values of ground states of the Rg-NO+ (X1Σ+) (Rg separately identifies He, Ne, Ar, Kr and Xe), which is an atom-molecule interaction, potential energy values of the systems were calculated using CCSD(T)-F12 quantum mechanical method. Potential energy surfaces of the system were drawn. Eigenvalues of energies were obtained after substituting the potential energy values into time independent Schrödinger equation by taking into account only the movements of the nuclei. Dynamic parameters as integral cross sections and rate constants were calculated using these eigenvalues. In the second part, after getting potential energy surfaces of H2-NO+ diatom-diatom molecular interaction, potential energy values were corrected by fitting them in order to calculate the dynamical properties. After that, system were investigated in terms of electronic features. It is seen that the outcomes is in very well agreement with the literature. The study is so important that both mid-bond functions and long range interactions are considered in the study.