Published in

American Institute of Physics, The Journal of Chemical Physics, 7(139), p. 071103

DOI: 10.1063/1.4818751

Links

Tools

Export citation

Search in Google Scholar

Communication: An approximation to Bader's topological atom

Journal article published in 2013 by Pedro Salvador ORCID, Eloy Ramos-Cordoba
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader's Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The new fuzzy scheme provides atomic charges, delocalization indices, and molecular energy components very close to those obtained using QTAIM. The method is flexible enough to either ignore the presence of spurious non-nuclear attractors or to readily incorporate them by introducing additional fuzzy Voronoi cells.