화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.24, 10886-10898, 2000
Atoms in molecules, an axiomatic approach. I. Maximum transferability
Central to chemistry is the concept of transferability: the idea that atoms and functional groups retain certain characteristic properties in a wide variety of environments. Providing a completely satisfactory mathematical basis for the concept of atoms in molecules, however, has proved difficult. The present article pursues an axiomatic basis for the concept of an atom within a molecule, with particular emphasis devoted to the definition of transferability and the atomic description of Hirshfeld.