作者： Aurora Costales , Paula Mori-Sanchez , Miguel Alvarez Blanco , Angel Martin Pendas , Victor Luaña
DOI:
关键词:
摘要: From the first days of quantum mechanics, the chemical bond inmolecules and solids has been interpreted in terms of conceptsproduced by the simplest MO-LCAO approximation. Whereas this approachhas been a fruitful source of chemical insight, it is well knownthat most LCAO binding concepts, in addition to being arbitrary,dissipate when the calculations are systematically improved. Wefeel that the molecular and condensed matter community should beready for a conceptual shift to a rigorous and rich paradigm thatdirectly emanates from quantum-mechanics first-principles and reliesjust on observable quantities. Such a paradigm exists since thework by Bader and collaborators and it receives the name of theAtoms in Molecules (AIM) theory.We will present some of the results obtained in our laboratory on thecharacterization of chemical bonding in solids. The AIM theory providesunambiguous definitions for …