English  |  正體中文  |  简体中文  |  Items with full text/Total items : 58335/91896 (63%)
Visitors : 15696      Online Users : 150
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25564

    Title: Atomic overlaps, molecular orbitals and vibrational transformation in the polyhedral clusters M12(Oh) and M12(Ih)
    Other Titles: M12(Oh)與M12(Ih)間之原子間重疊及振動
    Authors: Wang, Bo-cheng;Chiu, Ying-nan
    Contributors: 淡江大學化學學系
    Date: 1992-06-03
    Issue Date: 2009-12-01 09:00:53 (UTC+8)
    Publisher: Amsterdam: Elsevier BV
    Abstract: Explicit, mutually orthogonal and normalized molecular orbitals, up to and including d atomic orbitals and four- and five-fold degenerate (Gg,u and Hg,u) irreducible representations in Ih groups, are obtained by computer-adapted methods for M12 clusters of Oh, and Ih symmetry, using B12H122− and [Rh12Sb(CO)27]3− as examples. Similar computer methods are used to obtain the explicit relative orientational-dependent atomic overlaps between various atomic orbitais in terms of differently oriented local coordinates. The overlaps are used to estimate resonance integrals and molecular orbital energies for the B12 and Rh12 complexes. The symmetries of the molecular orbitais of p atomic orbitals are used to derive the symmetries of vibrational modes of the clusters. These vibrations are used to explain the cluster rearrangement/transformation from one isomer to another via vibronic interaction and the second-order Jahn-Teller effect.
    Relation: Journal of Molecular Structure: Theochem 258(1-2), pp.15-39
    DOI: 10.1016/0166-1280(92)85030-O
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

    Files in This Item:

    File SizeFormat

    All items in 機構典藏 are protected by copyright, with all rights reserved.

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - Feedback