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A comparison of theoretical compton profiles for aromatic and non-aromatic molecules

✍ Scribed by David M. Hirst; S.Peter Liebmann

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 330 KB
Volume: 42
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80639-2

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✦ Synopsis

This paper compares Compton profiles and electronic momentum distributions derived from minimal Slater orbital basis set SCF hi0 wavefunctions for the molecules benzene, fulvene, trimethylene cyclopropane, dimethylene cyclobutcne, pyridine and borazine. Except for borazine the total molecular Compton profies are expected to be experimentally indistinguishable. It IS concluded that momentum space properties seem to be more dependent on electronegativity than on aromaticity.

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