Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data

被引：7

作者：

Pershina, V. ^{[1
]}

Ilias, M. ^{[1
,2
,3
]}

机构：

[1] GSI Helmholtzzentrum Schwerionenforsch, Planckstr 1, D-64291 Darmstadt, Germany

[2] Johannes Gutenberg Univ Mainz, Helmholtz Inst Mainz, D-55099 Mainz, Germany

[3] Matej Bel Univ, Fac Nat Sci, Dept Chem, Tajovskeho 40, Banska Bystrica 97401, Slovakia

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 694卷

关键词：

Superheavy elements; Nh; Relativistic effects; Reactivity; Volatility; DENSITY-FUNCTIONAL THEORY; ABSORPTION INTENSITY CALCULATIONS; ORDER REGULAR APPROXIMATION; RELATIVISTIC DOUBLE-ZETA; ELEMENT; 113; BASIS-SETS; TRIPLE-ZETA; AB-INITIO; ENERGY; ADSORPTION;

D O I：

10.1016/j.cplett.2018.01.045

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Properties of the MAu and MOH (M = Tl and element 113, Nh) molecules were calculated using the 2c-DFT method. The obtained data are needed for evaluation of reactivity of Nh studied by gas-phase chromatography experiments. Results show that Nh should be less reactive (or more volatile) than Tl, both with respect to gold and the hydroxyl group. The reason for that are strong relativistic effects on the valence 7s and 7p electron shells. In difference to the atoms, NhOH may be less volatile than TlOH due to its larger both dipole moment and anisotropic polarizability. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：107 / 111

页数：5

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