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Binding energies of first row diatomics in the light of the interacting quantum atoms approach

Authors :
Pendas, A. Martin
Francisco, E.
Blanco, M.A.
Source :
Journal of Physical Chemistry A. Nov 30, 2006, Vol. 110 Issue 47, p12864, 6 p.
Publication Year :
2006

Abstract

The straightforward application of the interacting quantum atoms (IQA)/quantum theory of atoms in molecules (QTAM) approach to the decomposition of the binding energy of first row diatomics into self-and interaction components has provided a complementary new way to rationalize the experimental facts. The ability of the IQA approach to generate sensible atomic self-energies that hide all the important cancellations of the usual energetic terms of quantum chemistry might be used to introduce new complementary ways of understanding the chemical phenomena.

Details

Language :
English
ISSN :
10895639
Volume :
110
Issue :
47
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.156517605