Combinatorics of cluster enumeration

نویسنده

  • K. Balasubramanian
چکیده

47 thereby facilitating reduction of polyoxometallates of these types. The concept of binodal orbital aromaticity in reduced early-transition-metal polyoxometallates may be related to their classification as mixed valence compounds. Robin and Day36 classify mixed valence compounds into the following three classes: Class I, fully localized corresponding to an insulator in an infinite system; Class 11, partially delocalized corresponding to a semiconductor in an infinite system; and Class 111, completely delocalized corresponding to a metal in an infinite system. ESR studies on the one-electron reduced polyoxometallates M6OI9"-and XM120M"-suggest class I1 mixed valence specie^.^^^^^ Although such species are delo-calized at accessible temperatures, they behave as localized systems at sufficiently low temperatures similar to semiconductors. This is in a m r d with the much smaller overlap (i.e., lower B in eq 5) of the metal d, orbitals associated with binodal orbital aromaticity as compared with the boron sp hybrid anodal internal orbitals in the deltahedral boranes B,H,2-or the carbon uninodal p orbitals in benzene. Recent developments in the enumeration of isomers of gallium arsenide clusters of the formula Gads? as well as hydrogenated clusters of Ca such as C&I, and deuterated clusters C&,D, are reviewed. The procedures for the combinatorical enumeration of isomers of CmHJ, are also outlined. The nuclear spin statistics and the classification of rotational levels of CaHa and CaDa are considered using combinatorical methods.

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عنوان ژورنال:
  • Journal of Chemical Information and Computer Sciences

دوره 32  شماره 

صفحات  -

تاریخ انتشار 1992