On the promotion energy of an atom in a molecule

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Abstract

Using the concept of the effective minimal basis set introduced some time ago, a proper definition is proposed for the atomic promotion energy in the molecule, which the atom can be assigned after the orbital deformations are introduced but before any bonding, delocalization and charge transfer effects are taken into account. The first pivoting calculations indicate that these promotion energies can be quite substantial and are characteristic for the chemical nature of the atom.

Original languageEnglish
Pages (from-to)366-369
Number of pages4
JournalChemical Physics Letters
Volume498
Issue number4-6
DOIs
Publication statusPublished - Oct 8 2010

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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