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Covalent bonding: the role of exchange effects
1Research Centre for Natural Sciences, Hungarian Academy of Sciences , H-1519 Budapest, Hungary.
The Journal of Physical Chemistry. A
|March 15, 2014
Abstract:
It is stressed that the two-center exchange energy components lead to a significant lowering of the total molecular energy because of exclusion of self-repulsion, and this is inevitable for covalent bond formation. The success of the two-center bond order index relies on the fact that it gives a qualitative estimate of this important phenomenon.
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