The Compton profdes of the geometrΓ―c Γ―somers cis and trans-2-butene (CaHa) have been measured in the gas phase using 59.54 keV =oamma rays. The measured profdes are compared with profdes derived from SCF end LM0 modeIs. NO significant differences between the measured profdes are observed. However, c
Experimental and theoretical compton profiles for formamide and p-benzoquinone
β Scribed by S. Manninen; P. Pattison; M. Cooper; T. Ahlenius; P. Lindner
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 547 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Compton p&i!es of fwrnamide and ~~enz~uinone have been measured with 60 keV gamma-rays. The experimental results zre compared with prof3es derived from Iocalised moiecukti orbital and iterative extended Hiickel methods and, in the case of formamide, al:;0 an ab initio selkonsistcnt field calculation. All theories predict profiles which arc in fairly good qpement with cxperimcnt, with cxccption of the localiscd mo:ecuhr orbital model which underestimates the profile at low momenta.
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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 Compto
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dedicated to professor g. scheler on the occasion of his 70th birthday An intergrown crystal of two phases of bis(dineopentoxyphosphorothioyl) diselenide 1 was investigated by goniometer 31 P NMR. From the angular dependence of the chemical shift, the tensors of a triclinic and a monoclinic phase we
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