Long range C, N and H atom-atom potential parameters from ab initio dispersion energies for different azabenzene dimers

C. Huiszoon, Fred Mulder*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

42 Citations (Scopus)

Abstract

After comparing theoretically the atom-atom model with the multipole expansion for the dispersion energy, we derive atom-atom potential parameters for C, N and H contacts by fitting the atom-atom dispersion energies to the dispersion interactions calculated by an ab initio method for the following (aza)-benzene molecules: benzene, pyridine, pyridazine, pyrimidine, pyrazine, s-triazine and s-tetrazine. The data base for the fit consists of 1200 randomly chosen configurations for each azabenzene dimer. The optimized parameters for the carbon and hydrogen contacts in particular are not unique; reasonably good fits are obtained with different parameter sets. A very simple rule, which relates the atom-atom potentials to the isotropic molecular C6 dispersion coefficients, already leads to good estimates for the parameters. From the empirical parameter sets available in the literature the William- Go vers set yields results which are close to our ab initio dispersion energies.

Original languageEnglish
Pages (from-to)1497-1506
Number of pages10
JournalMolecular physics
Volume38
Issue number5
DOIs
Publication statusPublished - Nov 1979

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