Dynamic charge distribution of pyrazine: Hartree-Fock-Slater calculation and comparison with X-ray diffraction results

G. de With

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2 Citations (Scopus)

Abstract

The dynamic charge distribution of pyrazine (1,4-diazabenzene) has been calculated using a Hartree—Fock—Slater type wavefunction. The calculations were done in direct space employing a Taylor-series expansion. The calculated charge distribution shows approximate agreement with the results of an accurate X-ray diffraction experiment. A discussion of several factors affecting the agreement between experimental and theoretical results is given.
Original languageUndefined
Pages (from-to)11-15
JournalChemical physics
Volume32
Issue number1
DOIs
Publication statusPublished - 1978
Externally publishedYes

Keywords

  • IR-68397

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