What is it about?
Optimizing the geometry of a molecule or complex is the first step in any quantum chemical calculation. In this work, we have compared the performance of two approximate ways to include relativistic effects in such geometry optimization calculations: the ZORA approximation and the usage of relativistic effective core potentials. As a test example we have studied tetracyanoplatinate(II) (TCP) . We find that both methods very well reproduce the 5% contraction of the platinum-carbon bond observed in fully relativistic calculations based on the Dirac equation.
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Why is it important?
As we find, it is equally good to use ZORA or relativistic effective core potentials in the optimization of the geometry of a complex of a heavy element. This saves a lot of computer time.
Perspectives
Well, in the future, I guess I will primarily use relativistic effective core potentials, when I have to optimized the geometry of a complex with an heavy element.
Dr Stephan P. A. Sauer
University of Copenhagen
Read the Original
This page is a summary of: Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods, Current Inorganic Chemistry, February 2014, Bentham Science Publishers,
DOI: 10.2174/1877944103666140110230100.
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