RELATIVISTIC ALL-ELECTRON AB-INITIO CALCULATIONS FOR THE GROUND AND EXCITED-STATES OF THE MERCURY ATOM

被引：10

作者：

GLEICHMANN, MM

HESS, BA

机构：

[1] Institut für Physikalische und Theoretische Chemie, Universität Bonn, 53115 Bonn

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 227卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00788-8

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：

We present the results of relativistic all-electron ab initio calculations on the mercury atom, using the spin-free no-pair Hamiltonian in a Gaussian basis set expansion. Excitation energies, electron affinity and ionization potential were calculated using a multi-reference configuration interaction technique. The results are in good agreement with experimental data. A new basis set of Gaussian functions for the mercury atom is proposed.

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页码：229 / 234

页数：6

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