Abstract
The solution of the complete Schrödinger equation for scattering and electronic structure calculations is the objective of this work, focusing on the triatomic systems. The mathematical difficulties of solving the Schrödinger equation are analyzed, what can be done easily and what needs large scale computational work. An overview of basic atomic and molecular quantum mechanics is given, including how adiabatic and diabatic approximations are used in calculating scattering cross sections. Effective interaction potentials are discussed in detail, how to compute them and what they look like. Besides describing how computers have opened the door to real computation of the full spatial behavior of these multicomponent systems, some simple graphical images significantly aid the development of intuition of how the system actually behaves. The graphical representation focuses on the potential energy surfaces of the H3 electronic structure.
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