---
title: "Relativistic Effects on the Electronic Structure and Bonding of <math>[Ir(CN)5]3-</math> • CBPF Index"
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**Physics Note****Published**

# **Relativistic Effects on the Electronic Structure and Bonding of **<math>\[Ir(CN)5]3−</math>\<math>\[Ir(CN)\_{5}]^{3-}\</math><math>\[Ir(CN)5​]3−</math>

**S.R. Nogueira; D. Guenzburger**

1994

[**Download PDF **0.5 MB](https://index.cbpf.br/files/publicacao/6ad2a767639f62b11adbb5c8/pdf) [**Contact owner**](<mailto:apub@cbpf.br?subject=Relativistic%20Effects%20on%20the%20Electronic%20Structure%20and%20Bonding%20of%20%3Cmath%3E%5BIr(CN)5%5D3-%3C%2Fmath%3E>)

## **Publication details**

<dl>

<dt>Authors</dt>
<dd>S.R. Nogueira; D. Guenzburger</dd>

<dt>Type</dt>
<dd>Physics Note</dd>

<dt>Status</dt>
<dd>Published</dd>

<dt>Publication date</dt>
<dd>1994</dd>

<dt>Description</dt>
<dd>Fully relativistic and non-relativistic molecular orbital calculations were performed for the covalent paramagnetic complex &lt;math&gt;[Ir(CN)_{5}]^{3-}\,\!&lt;/math&gt;, employing the self-consistent Discrete Variational method, in the framework of density functional theory. Relativistic effects on the electronic structure and chemical bonding are discussed by comparison of relativistic and non-relativistic one-electron energy levels, populations and bond orders. The influence of relativistic effects on calculated absorption energies of the electronic spectrum is briefly assessed.</dd>

<dt>Year</dt>
<dd>1994</dd>

<dt>Number</dt>
<dd>CBPF-NF-023/94</dd>

<dt>Linked to a thesis</dt>
<dd>No</dd>

<dt>Linked to a grant</dt>
<dd>No</dd>

</dl>

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