Abstract.
The recent “chemical energy component analysis” permits the total energy of a molecule to be presented approximately but to good accuracy as a sum of atomic and diatomic energy contributions. Here the diatomic energy components are further decomposed into terms of different physical origin: electrostatics (in point-charge approximation and the distributed charge corrections), exchange effects, diatomic overlap and atomic basis extension terms. This analysis may provide us with a deeper insight into the factors influencing both the chemical bonds and the nonbonded interatomic interactions.
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Received: 6 May 2002 / Accepted: 13 November 2002 / Published online: 19 March 2003
Acknowledgements. The authors are indebted to the Hungarian Scientific Research Fund for partial financial support (grant no. OTKA T29716).
Correspondence to: I. Mayer e-mail: mayer@chemres.hu
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Hamza, A., Mayer, I. Physical analysis of the diatomic “chemical” energy components. Theor Chem Acc 109, 91–98 (2003). https://doi.org/10.1007/s00214-002-0426-y
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DOI: https://doi.org/10.1007/s00214-002-0426-y