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2 results
  • Charge density analysis of two polymorphs of antimony(III) oxide. [Journal Article]
    Dalton Trans 2004; (1):23-9Whitten AE, Dittrich B, … Brown TC
  • High-resolution X-ray diffraction data have been collected on the cubic polymorph of antimony(III) oxide (senarmontite) to determine the charge distribution in the crystal. The results are in quantitative agreement with crystal Hartree-Fock calculations for this polymorph, and have been compared with theoretical calculations on the orthorhombic polymorph (valentinite). Information about the natur…
  • A theoretical and experimental study of Sb4O6: vibrational analysis, infrared, and Raman spectra. [Journal Article]
    Spectrochim Acta A Mol Biomol Spectrosc 2004; 60(1-2):425-34Gilliam SJ, Jensen JO, … Merrow CN
  • The first ab initio theoretical study of tetraantimony hexoxide (Sb4O6) is reported. The normal mode frequencies, intensities, and the corresponding vibrational assignments of Sb4O6 in T(d) symmetry were calculated using the GAUSSIAN 98 set of quantum chemistry codes at the Hartree-Fock (HF)/CEP-121G, Møller-Plesset (MP2)/CEP-121G, and density functional theory (DFT)/B3LYP/CEP-121G levels of theo…
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