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

Research output: Article

2 Citations (Scopus)


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
Issue number1-2
Publication statusPublished - aug. 23 1991

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Interaction energies between H<sub>2</sub>O and HX-CH=Y/X=CH-YH for X, Y=CH<sub>2</sub>, NH or O - the chemical Hamiltonian approach'. Together they form a unique fingerprint.

  • Cite this