Uma Breve Resenha do Início da Mecânica Quântica e Sua Atual Extensão para Estudar a Estrutura Eletrônica de Líquidos Moleculares

Resumo

In this brief review, we discuss some of the major advances in quantum physics in the first half of the last
century, praising great scientific geniuses and highlighting some aspects that point to great names whose
recognition is less than they deserve. These advances culminated in the development of the Schrödinger
equation, which paved the way for the study of molecular systems. This extraordinary progress in the new
chemistry based solely on the Schrödinger equation—quantum chemistry—is limited when considering
the liquid state, more pertinent to everyday laboratory in chemistry and spectroscopy. This has recently
led to the development of hybrid methods combining quantum mechanics and statistical physics. The
sequential QM/MM, method developed by our group, is briefly presented, and its success is exemplified
by describing the absorption spectrum of the chlorophyll-c₂ in methanol, in the ultraviolet-visible region.
The solvent effect is significant and very well described, including the inhomogeneous broadening of
the intense Soret band.
Keywords: Quantum mechanics; molecular spectroscopy; solvent effects; sequential QM/MM;
chlorophyl-c₂.