Molecular energy decompositions

István Mayer

doi:10.1051/epjconf/20123402002

EPJ

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Proceedings

Open Access

EPJ Web of Conferences 34, 02002 (2010)
https://doi.org/10.1051/epjconf/20123402002

Molecular energy decompositions

István Mayer^a^,*

Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary

^a e-mail: mayer.istvan@ttk.mta.hu

Abstract

Energy decomposition is a valuable tool for understanding the results of a quantum chemical calculation and connecting them with the genuine chemical concepts. We are summarizing here some of our results obtained in the last decade, and a new scheme is proposed which is capable to solve the problems which previously remained open.

Also, the use of the AIM scheme becomes problematic in cases when there appear domains (so called “non-nuclear attractors”) which cannot be assigned to either of the atoms.

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