Uma Análise Sobre as Diferentes Formas de Representação de Orbitais

Resumo

The rapid growth of computational chemistry has broadened the use of molecular orbitals in teaching,
research, and technology. In most chemistry textbooks, molecular geometry, stability, and reactivity are
explained in terms of the size and shape of valence orbitals. Students are often introduced to these ideas
before formally studying quantum mechanics, which can lead to conceptual difficulties. This paper
addresses some challenges arising from how orbitals are presented in introductory courses. A major
source of misunderstanding may come from how orbital diagrams and figures are interpreted in teaching
materials. To help clarify these issues, we discuss the meaning of radial probability distribution plots and
present two different visual representations of the spherical harmonics—one widely used in chemistry
education and another less familiar to students. We also compare standard methods of visualizing atomic
orbitals, including contour maps, surface plots, isosurfaces, and density plots, highlighting their strengths
and limitations for the use in the classroom. Finally, these tools are applied to the case study of bond
dissociation in the molecular ion H₂⁺, showing how alternative representations can support a deeper and
more accurate understanding of orbitals in chemical education
Keywords: Atomic orbitals; spherical harmonics; chemical bond; isosurface; density plot.