Basic quantum‐chemical concepts, the chemical bond revisited

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Quantum‐chemical functions as Partial density of States and Crystal orbital Hamiltonian population are introduced. They are essential to understand the electronic nature of the chemical bond. The electronic structure of diatomic molecules and solid state materials, mainly the transition metals will be discussed. As an illustration the relation between transition metal structure and valence electron distribution is presented.
Original languageEnglish
Title of host publicationModern Heterogeneous Catalysis
Subtitle of host publicationAn Introduction
EditorsRutger A. van Santen
PublisherWiley-VCH Verlag
Number of pages35
ISBN (Electronic)978-3-527-33961-7
ISBN (Print)978-3-527-33961-7
Publication statusPublished - 24 Feb 2017



  • chemical bonding
  • COHP
  • COOP
  • DOS
  • molecules
  • solids
  • transition metals
  • cohesive energy
  • stability

Cite this

van Santen, R., & Tranca, I. (2017). Basic quantum‐chemical concepts, the chemical bond revisited. In R. A. van Santen (Ed.), Modern Heterogeneous Catalysis : An Introduction (2017 ed., pp. 173-207). Wiley-VCH Verlag.