Ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and ionic radii of element Uus (Z = 117) and astatine

Zhiwei Chang; Jiguang Li; Chenzhong Dong

doi:10.1021/jp107411s

Ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and ionic radii of element Uus (Z = 117) and astatine

J Phys Chem A. 2010 Dec 30;114(51):13388-94. doi: 10.1021/jp107411s. Epub 2010 Dec 8.

Authors

Zhiwei Chang¹, Jiguang Li, Chenzhong Dong

Affiliation

¹ Key Laboratory of Atomic and Molecular Physics and Functional Material of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, 730070 Lanzhou, China.

PMID: 21141866
DOI: 10.1021/jp107411s

Abstract

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.