Richard Bader (1931-2012)

摘要

Richard Bader, who developed the quantum theory of atoms in molecules, an edifice often called simply '"Bader analysis", died on January 15 in Burlington, Ontario, Canada. He was 80. Molecules are built from atoms, and the properties of a molecule are determined by the positions and identities of its composing atoms. This chemical creed is embodied by the periodic table, and the ubiquity of the periodic table in the halls of chemistry and minds of chemists attests to its utility. But this perspective was challenged by the advent of quantum mechanics. In the quantum mechanical description of a molecule, there is a molecular Schrodinger equation, involving the molecular Hamiltonian and a molecular wavefunc-tion. Before Richard Bader's work, chemists had to choose between a precise mathematical treatment of molecules based on physics or a qualitative treatment with links to the historical language of chemistry. Wielding physics and mathematics, he showed how to slice molecules into atomic regions, leading to the quantum theory of atoms in molecules.