Theoretica chimica acta

, Volume 36, Issue 3, pp 207–214 | Cite as

Weak intermolecular interaction

III.Ab initio SCF calculation of interaction energy and its components near the van der waals minimum
  • Miroslav Urban
  • Pavel Hobza
Commentationes

Abstract

The SCF interaction energy (ΔESCF) between two hydrogen molecules was separated into (Coulomb + exchange) and (induction + charge-transfer) components. The effect of the basis set and orientation of the two molecules on the ΔESCF energy and its components are discussed.

Key word

Weak molecular interaction 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Miroslav Urban
    • 1
  • Pavel Hobza
    • 2
  1. 1.Department of Physical ChemistryKomenský UniversityBratislavaCzechoslovakia
  2. 2.Institute of Hygiene and EpidemiologyPraha 10Czechoslovakia

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