IYPt is a highly polar, nonlinear triatomic molecule

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A quantum chemical study of the triatomic molecule IYPt, its isomers and dimer, its unimolecular decomposition and interaction with dioxygen, and its group 17 congeners is carried out. The results indicate that IYPt is a ground-state singlet with a bent geometry and a large electric dipole moment of magnitude 4.8 D. The IPtY isomer also is bent but 33.5 kcal mol−1 higher in energy whereas the isomer with the central iodine atom is unstable.

Original languageEnglish
Article number137307
JournalChemical Physics Letters
Publication statusPublished - 2020 May


  • Inorganic molecules
  • Periodic table
  • Quantum chemistry
  • Theoretical prediction


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