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Marcy E. Rosenkrantz Daniel D. Konowalow 《International journal of quantum chemistry》1977,12(4):707-719
A semiempirical approach is used to fix the α value for use in the extraatomic regions in multiple-scattering (MS Xα) calculations which retain the muffin-tin treatment of the potential. Such a “molecular” α value for an atom is determined by requiring the corresponding homonuclear diatomic molecule to have its minimum at the experimentally determined equilibrium separation; hence they are called α R. Molecular α R values are determined for the ground state Li2 and F2 molecules and are tested in a calculation of the ground state LiF potential curve. We find a binding energy at the calculated equilibrium separation to be within 1% of the experimental value. The LiF curve based entirely on the ordinary atomic α values is substantially inferior. The present MT Xα R approach appears to be competitive with others which are intended to improve the muffin-tin version of MS Xα calculations. 相似文献
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C.Akira Horiuchi Akinori Takeda Wen Chai Kishoh Ohwada Shun-Jun Ji T.Tomoyoshi Takahashi 《Tetrahedron letters》2003,44(52):9307-9311
A novel reaction of α-iodo ketone (α-iodocycloalkanone, α-iodo-β-alkoxy ester, and α-iodoacyclicketone) with irradiation under a high-pressure mercury lamp gave the corresponding α-hydroxyketone in good yields. In the case of α,α′-diiodo ketone, α,α′-dihydroxyketone which little has been reported until now was obtained. This reaction affords a new, clean and convenient synthetic method for α-hydroxy- and α,α′-dihydroxyketone. 相似文献
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