A comparative study of molecular hydroxides of element 113 (I) and its possible analogs: Ab initio electronic structure calculations

作者：Demidov Yuriy^*; Zaitseyskii Andrei

来源：Chemical Physics Letters, 2015, 638: 21-24.

DOI：10.1016/j.cplett.2015.08.017

We present a study of electronic structure and chemical properties of monohydroxide molecules of element 113 (E113), Tl, and At employing accurate relativistic pseudpotentials. Electron correlations are treated at the coupled cluster (CCSD(T)) level, and spin-dependent relativistic effects included using two-component relativistic density functional theory. Our estimates for hydroxyl group elimination at 0 K for E113OH, TlOH, and AtOH are, respectively, 1.95, 3.31, and 1.80 eV. We discuss striking differences in the chemical properties of E113 and Tl and certain similarities in the behavior of E113(I) and At(I).

• 出版日期2015-10-1