Journal article
Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian
Abstract
The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy …
Authors
Anderson JSM; Ayers PW
Journal
The Journal of Physical Chemistry A, Vol. 115, No. 45, pp. 13001–13006
Publisher
American Chemical Society (ACS)
Publication Date
November 17, 2011
DOI
10.1021/jp204558n
ISSN
1089-5639