Relativistic effects in atomic and molecular properties

Author:

Iliaš Miroslav,Kellö Vladimír,Urban Miroslav

Abstract

Relativistic effects in atomic and molecular propertiesWe present an overview of basic principles and methods of the relativistic quantum chemistry. Practical aspects of different methods will be discussed stressing their capability of providing accurate predictions of molecular properties, particularly in species containing a heavy metal element. We will present a series of examples showing the importance of relativistic effects in a variety of molecular properties including electron affinities, ionization potentials, reaction and dissociation energies, electric, spectroscopic and other properties. It is possible to recognize a link between these properties and behaviour of materials in some cases. Particular attention is paid to relativistic calculations of the nuclear quadrupole moments for which accurate theoretical electric field gradient is combined with data from the microwave spectra. Important aspect of the present paper is understanding of trends in electronically related atoms throughout the Mendeleev Periodic Table rather than focusing on highly accurate numbers. We will show that relativistic effects represent an unavoidable instrument for explaining some unexpected properties of heavy metal containing compounds. We will also discuss an interplay between the many-electron correlation and relativistic effects.

Publisher

Walter de Gruyter GmbH

Subject

General Physics and Astronomy

Reference96 articles.

1. k;Cˇernusˇa;Collect Czech Chem Commun,2003

2. A;Kohn;Phys Rev,1965

3. rtensson;Heully;At Mol Opt Phys,1986

4. ller;Engel;Phys Rev A,1995

5. dy;Iliasˇ;Chem Phys Lett,1999

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3