Quantum Mechanics

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Quantum Mechanics

The proposed solutions of a molecular system by means of Quantum Mechanics are not exact. We will not deduce rigorously all the equations, but rather illustrate the most important conclusions. The aim of this section is to show how accurate and how expensive are the current techniques to solve the so-called electronic problem.

Subsections

Basic equations for a molecular system
Born-Oppenheimer approximation:
Potential Energy Surface
Quantum nuclear motion
Electronic problem: Hartree-Fock
Semiempirical approximations
Density Functional Theory
More accurate solutions
to the electronic problem

Xavier Prat Resina 2004-09-09