Interaction energies between H2O and HX-CH=Y/X=CH-YH for X, Y=CH2, NH or O - the chemical Hamiltonian approach

Dake Yu, Raymond A. Poirier, Peter R. Surjan

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Abstract

Ab initio calculations are performed to investigate systematically the applicability of a newly developed chemical Hamiltonian approach to the calculation of intermolecular interaction energies. The basis-set-superposition-error contribution to the intermolecular interaction energy for the (H2O)2 dimer is evaluated by using the Boys-Bernardi scheme and the chemical Hamiltonian approach with conventional energy, using various basis sets. The interaction energies between H2O and the tautomers HX-CH=Y/X=CH-YH (for X, Y=CH2, NH or O) are calculated. The results show that the chemical Hamiltonian approach is an excellent method for correcting the basis-set-superposition error in interacting systems, giving reliable results even for moderate basis sets.

Original languageEnglish
Pages (from-to)25-30
Number of pages6
JournalChemical Physics Letters
Volume183
Issue number1-2
DOIs
Publication statusPublished - Aug 23 1991

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ASJC Scopus subject areas

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

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