Theoretica chimica acta

, Volume 32, Issue 1, pp 13–26 | Cite as

A theory of molecules in molecules IV. Application to the Hydrogen Bonding Interaction in NH3 · H2O

  • Wolfgang von Niessen


The theory of molecules in molecules introduced in previous articles is applied to study the hydrogen bonding interaction between an ammonia molecule as proton acceptor and a water molecule as proton donor. The localized orbitals which are assumed to be least affected by the formation of the hydrogen bond are transferred unaltered from calculations on the fragments NH3 and H2O, the remaining orbitals are recalculated. A projection operator is used to obtain orthogonality to the transferred orbitals. Additional approximations have been introduced in order to be able to save computational time. These approximations can be justified and are seen to lead to binding energies and bond lengths which are in satisfactory agreement with the SCF values. The point charge approximation for the calculation of the interaction energy between the two sets of transferred localized orbitals is, however, not applicable in this case. An energy analysis of the effect of the hydrogen bond on the localized orbitals of the two fragments is given.

Key words

Transferability of localized MO's Wave functions from fragment wave functions NH3 · H2O hydrogen bonding interaction Energy analysis 


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Copyright information

© Springer-Verlag 1973

Authors and Affiliations

  • Wolfgang von Niessen
    • 1
  1. 1.Lehrstuhl für Theoretische Chemie der Technischen Universität MunchenMünchen 2Germany

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