IYPt是一种高极性、非线性的三原子分子
IYPt is a highly polar, nonlinear triatomic molecule
摘要：
三原子分子IYPt，其异构体，第17组同系物，和二聚体的探索性量子化学研究进行。结果表明，IYPt是一个具有弯曲几何构型的基态单重态，其电偶极矩为4.8D。IPtY异构体也是弯曲的，但能量高33.5千卡/摩尔，而具有中心碘原子的异构体是不稳定的分子。此外，计算表明，只有二聚体的IYPt，由（PtY）2菱形与碘原子键合到Y，其特征在于正的振动频率。
英文摘要：
An explorative quantum chemical study of the triatomic molecule IYPt, its isomers, group 17 congeners, and dimer 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 higher in energy whereas the isomer with the central iodine atom is not stable a molecule. Furthermore, the calculations indicate that only the dimer of IYPt, made of a (PtY)2 rhombus with the iodine atoms bonded to Y, is characterized by positive vibrational frequencies.
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