Physical analysis of the diatomic “chemical” energy components |
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Authors: | Hamza A Mayer I |
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Institution: | (1) Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, 1525 Budapest, P.O. Box 17, Hungary, HU |
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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.
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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Keywords: | : Energy component analysis – Energy decomposition – Diatomic energy components – Analysis of exchange interactions – Overlap interactions |
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