Covalent bonding: The role of exchange effects

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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.

Original languageEnglish
Pages (from-to)2543-2546
Number of pages4
JournalJournal of Physical Chemistry A
Volume118
Issue number13
DOIs
Publication statusPublished - Apr 3 2014

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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