THEORETICAL DETERMINATION OF LITHIUM DIMER AND CESIUM DIMER UNDER A MODIFIED MOLECULAR ATTRACTIVE POTENTIAL MODEL

AKANBI,, TITILAYO ALICE (2021) THEORETICAL DETERMINATION OF LITHIUM DIMER AND CESIUM DIMER UNDER A MODIFIED MOLECULAR ATTRACTIVE POTENTIAL MODEL. Masters thesis, Landmark University, Omu Aran, Kwara State.

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Abstract

In the fields of quantum mechanics, the usefulness of molecular potential cannot be over emphasised due to its applications in evaluating diatomic molecules properties and the dynamic behaviour of molecules. Therefore, theoretical investigation was carried out on lithium dimer and cesium dimer under a modified molecular attractive potential model to obtain the solution of the approximate radial Schrödinger equation. Also, the thermodynamic properties of the molecular attractive potential were examined under various conditions. The goal of this study was to solve the radial Schrödinger equation for molecular attractive potential with the aid of Nikiforov-Uvarov method. The solution was used to acquire the energy equation, energy eigenvalues and its corresponding wave function for the system. Then, the effects of thermodynamic properties such as vibrational partition function, vibrational mean energy, vibrational specific heat capacity, vibrational entropy and vibrational free energy of the molecular attractive potential were examined using specific parameters such as dissociation energy, an equilibrium bond length and special screening parameter. The Rydberg-Klein-Rees were computed and evaluated with experimental values for the cesium dimer molecule and lithium dimer molecule. From the study, it was observed that as the dissociation energy of the system was increasing, the energy of the system was also increasing. Also, the energy of the system initially increased and later decreased as the quantum numbers were increasing. In addition, the energy of this system were decreasing as the equilibrium bond length was increasing. Furthermore, the impact of the screening parameter was that the energy of the system increased and later decreased to a negative value. Mathematical procedures were employed to generate the eigenvalues and its corresponding wave functions; the spectroscopic parameters were inputted into the energy equation to obtain the calculated Rydberg-Klein-Rees values which were compared with the experimental values which, in turn, agreed qualitatively with the theoretical findings

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