The ab initio equilibrium structures of germyl pseudohalides

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The equilibrium geometries of the germyl pseudohalides GeH3NCX and GeH3XCN (X=O, S and Se) have been obtained using 6-31G**/MP2 calculations. It was found that the -XCN derivatives of germane are strongly bent, whereas their -NCX isomers are quasilinear or linear. The calculated barrier to linearity of GeH3NCO is 68.3 cm-1. Harmonic vibrational frequencies for GeH3NCO and GeH3OCN were also determined.

Original languageEnglish
Pages (from-to)123-128
Number of pages6
JournalChemical Physics Letters
Issue number1
Publication statusPublished - Apr 2 1993


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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