Mecânica Quântica na Química: Fundamentos da Química Quântica Hoje e Amanhã

Resumo

A pedagogical overview of Quantum Mechanics in Chemistry—Quantum Chemistry—is provided. It
begins with the development of the Schrödinger equation for a molecule, followed by a discussion of
the necessary approximations to solve it. The first approximation, the Born-Oppenheimer separation of
electronic and nuclear motions, is introduced, and its crucial role in defining molecular structure and
potential energy surfaces in Chemistry is explained. The significance of these surfaces in molecular
dynamics simulations is also covered. The concept and importance of electron correlation in Quantum
Chemistry are examined. Next, the main approximate electronic wave functions are reviewed, which,
in principle, allow the calculation of any molecular property. The alternative approach to solving the
electronic quantum mechanical problem in Chemistry, Density Functional Theory (DFT), is also presented.
Lastly, the most recent methods based on Machine Learning and Artificial Intelligence in Chemistry are
discussed and presented.
Keywords: Quantum chemistry; Born-Oppenheimer approximation, potential energy surfaces, molecular
structure and molecular dynamics; electron correlation and approximate electronic wavefunctions; machine
learning and artificial intelligence in chemistry.