ZIB

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

A simple measure of electron localization in atomic and molecular systems (1990)

Becke, A. D. ; Edgecombe, K. E.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 92 (1990), S. 5397-5403

add to mindlist on the mindlist

Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We introduce in this work a new approach to the identification of localized electronic groups in atomic and molecular systems. Our approach is based on local behavior of the Hartree–Fock parallel-spin pair probability and is completely independent of unitary orbital transformations. We derive a simple "electron localization function'' (ELF) which easily reveals atomic shell structure and core, binding, and lone electron pairs in simple molecular systems as well.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.458517

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit