---
title: "Density Functional Study of Fe Bound to Ammonia • CBPF Index"
description: "CBPF INDEX is the system that tracks the scientific and technological output of CBPF. It lists the articles, books, technical reports and other publications of the whole CBPF community."
canonical_url: "https://index.cbpf.br/en/publicacoes/6ad2a767639f62b11adbb5c5"
locale: en
meta:
  "og:description": "CBPF INDEX is the system that tracks the scientific and technological output of CBPF. It lists the articles, books, technical reports and other publications of the whole CBPF community."
  "og:image": "https://index.cbpf.br/_og/d/c_Item%2Ctitulo_Density%2BFunctional%2BStudy%2Bof%2BFe%2BBound%2Bto%2BAmmonia%2Ctipo_Physics%2BNote%2Ccor_~I2E4MmMwMA%2Cautores_~Sm9pY2UgVGVycmE7IEQuIEd1ZW56YnVyZ2Vy%2Cdetalhe_1994%2Csecao_Publications%2Cp_Ii9lbi9wdWJsaWNhY29lcy82YWQyYTc2NzYzOWY2MmIxMWFkYmI1YzUi%2Cs_IxH80UD31HLkXxxG.png"
  "og:image:height": "600"
  "og:image:type": image/png
  "og:image:width": "1200"
  "og:title": "Density Functional Study of Fe Bound to Ammonia • CBPF Index"
  "twitter:image": "https://index.cbpf.br/_og/d/c_Item%2Ctitulo_Density%2BFunctional%2BStudy%2Bof%2BFe%2BBound%2Bto%2BAmmonia%2Ctipo_Physics%2BNote%2Ccor_~I2E4MmMwMA%2Cautores_~Sm9pY2UgVGVycmE7IEQuIEd1ZW56YnVyZ2Vy%2Cdetalhe_1994%2Csecao_Publications%2Cp_Ii9lbi9wdWJsaWNhY29lcy82YWQyYTc2NzYzOWY2MmIxMWFkYmI1YzUi%2Cs_IxH80UD31HLkXxxG.png"
---

> Index of every page on this site: [llms.txt](https://index.cbpf.br/llms.txt)

**Physics Note****Published**

# **Density Functional Study of Fe Bound to Ammonia**

**Joice Terra; D. Guenzburger**

1994

[**Download PDF **0.5 MB](https://index.cbpf.br/files/publicacao/6ad2a767639f62b11adbb5c5/pdf) [**Contact owner**](mailto:apub@cbpf.br?subject=Density%20Functional%20Study%20of%20Fe%20Bound%20to%20Ammonia)

## **Publication details**

<dl>

<dt>Authors</dt>
<dd>Joice Terra; 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>Density functional calculations were performed to investigate the species formed by the interaction of an Fe atom and ammonia. The Discrete Variational method was employed and total energy calculations were performed for several configurations. It was found that the ground state is a &lt;math&gt;^{5}E\,\!&lt;/math&gt;, with Fe configuration &lt;math&gt; \sim \,\!&lt;/math&gt; &lt;math&gt;3d^{6.6}4s^{1.1.}\,\!&lt;/math&gt;; the Fe-N interatomic distance was determined to be &lt;math&gt;1.98 \AA &lt;/math&gt;. The hyperfine parameters isomer shift, quadrupole splitting and magnetic hyperfine field were also calculated, and compared to reported experimental values obtained by Mössbauer spectroscopy in frozen ammonia.</dd>

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

<dt>Number</dt>
<dd>CBPF-NF-022/94</dd>

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

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

</dl>

```json
{"@context":"https://schema.org","@graph":[{"@id":"https://index.cbpf.br/en#website","@type":"WebSite","description":"O CBPF INDEX é o sistema de acompanhamento da produção científica e tecnológica do CBPF. Nele é possível obter a lista de publicações de artigos, livros, relatórios técnicos, etc de toda a comunidade do CBPF.","inLanguage":"en-US","name":"CBPF Index","url":"https://index.cbpf.br/en","publisher":{"@id":"https://index.cbpf.br/#identity"},"translationOfWork":{"@id":"https://index.cbpf.br/#website"}},{"@id":"https://index.cbpf.br/en/publicacoes/6ad2a767639f62b11adbb5c5#webpage","@type":"WebPage","description":"CBPF INDEX is the system that tracks the scientific and technological output of CBPF. It lists the articles, books, technical reports and other publications of the whole CBPF community.","name":"Density Functional Study of Fe Bound to Ammonia","url":"https://index.cbpf.br/en/publicacoes/6ad2a767639f62b11adbb5c5","isPartOf":{"@id":"https://index.cbpf.br/en#website"},"potentialAction":[{"@type":"ReadAction","target":["https://index.cbpf.br/en/publicacoes/6ad2a767639f62b11adbb5c5"]}],"primaryImageOfPage":{"@id":"https://index.cbpf.br/#logo"}},{"@id":"https://index.cbpf.br/#identity","@type":"Organization","alternateName":"CBPF","description":"Unidade de pesquisa do Ministério da Ciência, Tecnologia e Inovação dedicada à pesquisa básica em Física, suas aplicações e à formação científica.","email":"web@cbpf.br","legalName":"Centro Brasileiro de Pesquisas Físicas/CBPF","name":"Centro Brasileiro de Pesquisas Físicas","taxID":"04.044.443/0001-35","telephone":"+55-21-2141-7100","url":"https://cbpf.br","address":{"@type":"PostalAddress","streetAddress":"Rua Dr. Xavier Sigaud, 150","addressLocality":"Rio de Janeiro","addressRegion":"RJ","postalCode":"22290-180","addressCountry":"BR"},"logo":{"@id":"https://index.cbpf.br/#logo"},"sameAs":["https://twitter.com/cbpf_mcti"]},{"@id":"https://index.cbpf.br/#logo","@type":"ImageObject","caption":"Centro Brasileiro de Pesquisas Físicas","contentUrl":"https://index.cbpf.br/icon-512x512-light.png","inLanguage":"en-US","url":"https://index.cbpf.br/icon-512x512-light.png"}]}
```

## Sitemap

See the full [sitemap](https://index.cbpf.br/sitemap.md) for all pages.