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How Ambiguous Is the Local Kinetic Energy?
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