Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3676064
Keywords
-
Funding
- Natural Sciences and Engineering Research Council (NSERC) of Canada
- Atlantic Computational Excellence Network (ACEnet)
- Killam Trust of Dalhousie University through Killam Chair in Computational Science
Ask authors/readers for more resources
Becke and Johnson introduced an ad hoc definition of atomic volume [J. Chem. Phys. 124, 014204 (2006)] in order to obtain atom-in-molecule polarizabilities from free-atom polarizabilities in their nonempirical exchange-hole dipole moment model of dispersion interactions. Here we explore the dependence of Becke-Johnson atomic volumes on basis sets and density-functional approximations and provide reference data for all atoms H-Lr. A persuasive theoretical foundation for the Becke-Johnson definition is also provided. (C) 2012 American Institute of Physics. [doi:10.1063/1.3676064]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available