Ionization Potentials, Electron Affinities, Resonance Excitation Energies, Oscillator Strengths, And Ionic Radii of Element Uus (Z = 117) and Astatine

详细信息    查看全文

• 作者：Zhiwei Chang ; Jiguang Li ; Chenzhong Dong
• 刊名：Journal of Physical Chemistry A
• 出版年：2010
• 出版时间：December 30, 2010
• 年：2010
• 卷：114
• 期：51
• 页码：13388-13394
• 全文大小：149K
• 年卷期：v.114,no.51(December 30, 2010)
• ISSN：1520-5215

文摘

Multiconfiguration Dirac−Fock (MCDF) method was employed to calculate the first five ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and radii for the element Uus and its homologue At. Main valence correlation effects were taken into account. The Breit interaction and QED effects were also estimated. The uncertainties of calculated IPs, EAs, and IR for Uus and At were reduced through an extrapolation procedure. The good consistency with available experimental and other theoretical values demonstrates the validity of the present results. These theoretical data therefore can be used to predict some unknown physicochemical properties of element Uus, Astatine, and their compounds.