Oscillatore Anarmonico a Doppio Pozzo: Livelli Energetici Vibrazionali e Funzioni d'Onda

In this work, a computational method for calculating energy levels and wavefunctions for a one-dimensional anharmonic oscillator characterized by a double-well potential is presented. The thesis was undertaken in the Theoretical Chemistry Group where the CRYSTAL code is developed, a software that focuses on ab initio simulations of solid-state materials and includes studies on lattice dynamics. In this context, a need to describe nuclear vibrations in crystals has emerged, necessitating a model that goes beyond the harmonic approximation. This can be achieved by incorporating anharmonic terms and characterizing more complex potentials, such as double-wells, which are fundamental for many thermodynamic and spectroscopic properties. The thesis consists of a theoretical development and a section that reports the implementation and results.