Numerical illustration of third-order Douglas-Kroll method: atomic and molecular properties of superheavy element 112

被引：76

作者：

Nakajima, T ^{[1
]}

Hirao, K ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 329卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)01035-6

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：

The recently proposed third-order Douglas-Kroll method (DK3) is applied to superheavy element 112, the hydride of 112, and its ions. The results are compared to the second-order DK (DK2) results. The effect of the third-order scalar relativistic corrections with the DK3 Hamiltonian is found to be relatively small for the valence-shell properties of element 112, (112)H, and its ions although DK3 represents a significant improvement over DK2 for the inner core shells. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：511 / 516

页数：6

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