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1 个结果
  • 简介:AbinitiomolecularorbitalcalculationsofdoublynegativechargedB16H162-(D2)andneutralB16H16(Td)havebeendoneattheHF/6-31Glevel.TheyarepredictedtobechemicallyandkineticallystablebyvibrationalanalysesontheirrespectiveenergyhypersurfaceoftheHF/6-31Glevel.ThegeometricalstructureofthespeciesB16H1622-(D2)wasdiscussed.

  • 标签: Closo BORON hydrides ab INITIO MOLECULAR