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Título: EXPERIMENTAL AND THEORETICAL ANALYSIS OF (NH3)NNHM(+)(-) ION CLUSTERS DESORBED FROM SOLID AMMONIA BOMBARDED BY 65 MEV ION PROJECTILES
Autor: RAFAEL MARTINEZ RODRIGUEZ
Colaborador(es): ENIO FROTA DA SILVEIRA - Orientador
Catalogação: 31/MAR/2008 Língua(s): PORTUGUESE - BRAZIL
Tipo: TEXT Subtipo: THESIS
Notas: [pt] Todos os dados constantes dos documentos são de inteira responsabilidade de seus autores. Os dados utilizados nas descrições dos documentos estão em conformidade com os sistemas da administração da PUC-Rio.
[en] All data contained in the documents are the sole responsibility of the authors. The data used in the descriptions of the documents are in conformity with the systems of the administration of PUC-Rio.
Referência(s): [pt] https://www.maxwell.vrac.puc-rio.br/projetosEspeciais/ETDs/consultas/conteudo.php?strSecao=resultado&nrSeq=11495&idi=1
[en] https://www.maxwell.vrac.puc-rio.br/projetosEspeciais/ETDs/consultas/conteudo.php?strSecao=resultado&nrSeq=11495&idi=2
DOI: https://doi.org/10.17771/PUCRio.acad.11495
Resumo:
A time-of-flight mass spectrometer, mounted at the Laboratório National de Luz Síncrotron (Campinas - SP), was used to analyze desorbed ions of a condensed ammonia sample (analyzing temperatures: 25 - 150 K) being impacted by 252Cf fission fragments . The spectrometer allows identifying and determining the relative yields of ionic desorbed species. Besides, it had been made theoretical calculations to determine the most stable cluster structures as well as to determine the emission dynamics of NH3 clusters observed in the experimental part. The ammonia was chosen because of its similarity with the water molecule (very well studied). Another reason is the current interest in determining the organic compounds formation in the interstellar surfaces, now that it is proven the presence of ammonia in those surfaces. The measured spectra show the formation of ammonia clusters that can be represented by (NH3)nNHm ± with n = 0 - 30 and m = 0 - 5 for positive ions, and n = 0 - 3 for negative ones. One way to evidence the formation possibility of new compound is to perform experiments with CO-NH3 mixture samples, using the same experimental set up used for the ammonia. In the spectrum measured before CO sublimation (30 K), mass lines, product of primary reactions, corresponding to hybrid molecular ions having the CnOmHl + structure were observed. Theoretical calculations referring to cluster structures had been carried out using the programs Jaguar 5,5 and Jaguar 6.0. The objective is to determine the most stable structures of the ammonia clusters through the Density Functional Theory (DFT) by means of energy minimizations. A direct relation between the computed stabilities and the relative abundances in the mass spectra was found. Finally calculations with the Secondary Electron Induced Desorption (SEID) model had been carried out. Results of velocity and energy distributions had been compared with the experimental data of ammonia clusters (n = 0, 4), presenting a good agreement in absolute values but moderate agreement in shape.
Descrição: Arquivo:   
COVER, ACKNOWLEDGEMENTS, RESUMO, ABSTRACT, SUMMARY AND LISTS PDF    
CHAPTER 1 PDF    
CHAPTER 2 PDF    
CHAPTER 3 PDF    
CHAPTER 4 PDF    
CHAPTER 5 PDF    
CHAPTER 6 PDF    
CHAPTER 7 PDF    
REFERENCES AND APPENDICES PDF