Relativistic (SR-ZORA) quantum theory of atoms in molecules properties

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• 作者：James S. M. Anderson ; Juan I. Rodrí ; guez ; Paul W. Ayers and Andreas W. Gö ; tz
• 刊名：Journal of Computational Chemistry
• 出版年：2017
• 出版时间：January 15, 2017
• 年：2017
• 卷：38
• 期：2
• 页码：81-86
• 全文大小：270K
• ISSN：1096-987X

文摘

The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density-functional theory at both the nonrelativistic level and using the scalar relativistic zeroth-order regular approximation. Relativistic effects on the QTAIM properties and topology of the electron density can be significant for chemical systems with heavy atoms. It is important, therefore, to use the appropriate relativistic treatment of QTAIM (Anderson and Ayers, J. Phys. Chem. 2009, 115, 13001) when treating systems with heavy atoms.