Journal article
What Is an Atom in a Molecule?
Abstract
The derivation of the Hirshfeld atoms in molecules from information theory is clarified. The importance for chemistry of the concept of atoms in molecules (AIM) is stressed, and it is argued that this concept, while highly useful, constitutes a noumenon in the sense of Kant.
Authors
Parr RG; Ayers PW; Nalewajski RF
Journal
The Journal of Physical Chemistry A, Vol. 109, No. 17, pp. 3957–3959
Publisher
American Chemical Society (ACS)
Publication Date
May 1, 2005
DOI
10.1021/jp0404596
ISSN
1089-5639