Journal article
How Ambiguous Is the Local Kinetic Energy?
Abstract
The local kinetic energy and the closely related local electronic stress tensor are commonly used to elucidate chemical bonding patterns, especially for covalent bonds. We use three different approaches-transformation properties of the stress tensor, quasiprobability distributions, and the virial theorem from density-functional theory-to clarify the inherent ambiguity in these quantities, discussing the implications for analyses based on the …
Authors
Anderson JSM; Ayers PW; Hernandez JIR
Journal
The Journal of Physical Chemistry A, Vol. 114, No. 33, pp. 8884–8895
Publisher
American Chemical Society (ACS)
Publication Date
August 26, 2010
DOI
10.1021/jp1029745
ISSN
1089-5639