Detalhes bibliográficos
| Ano de defesa: |
2016 |
| Autor(a) principal: |
Santos, Orlei Luiz dos
 |
| Orientador(a): |
Fonseca, Tertius Lima da
|
| Banca de defesa: |
Fonseca, Tertius Lima da
,
Gargano, Ricardo,
Martins, João Batista Lopes,
Silva, Ladir Cândido da,
Souza, Márcio Adriano Rodrigues |
| Tipo de documento: |
Tese
|
| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Universidade Federal de Goiás
|
| Programa de Pós-Graduação: |
Programa de Pós-graduação em Fisica (IF)
|
| Departamento: |
Instituto de Física - IF (RG)
|
| País: |
Brasil
|
| Palavras-chave em Português: |
|
| Palavras-chave em Inglês: |
|
| Área do conhecimento CNPq: |
|
| Link de acesso: |
http://repositorio.bc.ufg.br/tede/handle/tede/6556
|
Resumo: |
This work presents the results for the dipole moment and the static (hyper)polarizabilities of urea, thiourea and 3-methyl-4-nitropyridine-1-oxyde crystals under the influence of the crystalline environment. We have used the approach of Hartree-Fock together with Moller- Plesset theory of second order to include the effects of electron correlation in the electrical properties of the compounds. These properties were calculated using the numerical method of finite field. The polarization effects were included using an iterative electrostatic process where the neighboring molecules to the reference compound are treated as point charges. All compounds were found to be very sensitive to environmental effects, especially with regard to the dipole moment and the first hyperpolarizability. The linear polarizability presented values embedded with insignificant variations in relation to isolated results. However, in all of the compounds, it showed an additive behavior. Additionally, it was possible to estimate values for the macroscopic electrical properties and verify a reasonable agreement with other theoretical and/or experimental results. |
