Effects of Temperature on the Vibrational Mode Dynamics of Cubane

Ab initio calculations and the Boltzmann distribution are utilized to determine the effects of temperature on the vibrational modes of cubane. Attention is paid to the propagation of energy throughout the normal modes as temperature changes, providing information about chemical and physical characteristics of cubane and their relationship to temperature. The order in which the energy levels of normal modes increase, the effect of this energy on the movement of atoms in a molecule, and the effects of this movement on chemical characteristics are the desired results of this project.