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

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With de, G. (1978) Dynamic charge distribution of pyrazine: Hartree-Fock-Slater calculation and comparison with X-ray diffraction results. Chemical Physics, 32 (1). pp. 11-15. ISSN 0301-0104

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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.
Item Type:Article
Copyright:© 1978 Elsevier Science
Link to this item:http://purl.utwente.nl/publications/68397
Official URL:http://dx.doi.org/10.1016/0301-0104(78)85214-8
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