Vibrational Calculation
Mostrando 1-12 de 25 artigos, teses e dissertações.
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1. TITANYL SULPHATE, AN INORGANIC POLYMER: STRUCTURAL STUDIES AND VIBRATIONAL ASSIGNMENT
In this work, anhydrous titanyl sulfate (TiOSO4) was synthesized and characterized by elemental analyses and vibrational spectroscopy by the first time. In order to verify the stability of the crystallographic structure reported in the literature, an optimization calculation of the unit cell geometry was done with the CRYSTAL17 software, and the agreement wi
Quím. Nova. Publicado em: 05/12/2019
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2. Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand
Solid-state LnL3∙nH2O complexes, where Ln stands for trivalent lanthanides (Tb to Lu) or yttrium(III) and L is oxamate (NH2COCO2-), have been synthesized. The characterization of the complexes was performed by using elemental analysis (EA), complexometric titration with EDTA, thermoanalytical techniques such as simultaneous thermogravimetry and differentia
Mat. Res.. Publicado em: 22/06/2017
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3. Investigação sobre o papel da água confinada em tecidos biológicos / Research on the role of water confined in biological tissues
Neste trabalho procuramos avaliar o tipo de organização estrutural da água confinada em tecidos biológicos. Como o nível de estruturação da água é capaz de influenciar a grande maioria das propriedades físicas e químicas dos tecidos, objetivamos sondar se a mesma é capaz de estruturar-se de modo diferenciado em tecidos sadios e patológicos. Esco
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 11/11/2010
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4. Cálculo de propriedades elétricas lineares, não-lineares e estruturais da molécula HOBr
Ab initio, also known as first principles, computational methods are highly esteemed because of the accuracy of the results produced and the fact that they are not built upon any empirical models, therefore considered reliable. Although, these positive remarks carry along a heavy computational effort, which increase very rapidly with the number of basis func
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 09/04/2010
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5. Estudo das transiÃÃes de fase do RbBi0,31 3Nd0,02 W8/3O9, submetido a variaÃÃes de pressÃo hidrostÃtica e temperatura. / Studies of phase transitions of RbBi0,313Nd0,02W8/3O9 submit variation of hydrostatic pressure en temperature
Tungsten bronzes has attracted great attention owing to it is interesting physical properties. Hexagonal tungsten of the form AxWO3 (with A = K, Rb, Cs), are well know superconductors. The RbBi1/3W8/3O9 (RBW) material, belongs to the valence balanced hexagonal tungsten materials with ABxW3-xO9 stoichiometry (with A = Cs, K, Rb, Tl, and B = Bi, Nd, Ta, Zr, Sc
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 16/02/2009
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6. Localization of vibrational modes in low dimensional systems : an application to DNA / Localização de modos vibracionais em sistemas de baixa dimensionalidade : uma aplicação ao DNA
ln this work we studied the localization of vibrational modes of three simple models of DNA: unidimensional chain, double chain and the model of falir chains. ln these models, atomic groups were replaced by effective fiasses linked to each other by springs. For each model, the dynamic matrix was calculated and diagonalized obtaining the vibrational modes wit
Publicado em: 2009
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7. Calculations Properties Elements of Methanol Molecule Including Vibrational Corrections Correlation and Electronic / Calculos de Propriedades Eletricas da Molecula de Metanol Incluindo Correções Vibracionais e Correlação Eletrônica
In this work we report results for the polarizability, and rst and second hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation eects. The Vibrational corrections were computed using the perturbation theoretic approach of Bishop and Kirtman and the electron correlation eects were taken into account through
Publicado em: 2009
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8. Calculos de Propriedades Eletricas da Molecula de Metanol Incluindo Correções Vibracionais e Correlação Eletrônica / Calculations Properties Elements of Methanol Molecule Including Vibrational Corrections Correlation and Electronic
In this work we report results for the polarizability, and rst and second hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation eects. The Vibrational corrections were computed using the perturbation theoretic approach of Bishop and Kirtman and the electron correlation eects were taken into account through
Publicado em: 2009
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9. Desenvolvimento de metodologias para o estudo do efeito Raman normal e ressonante utilizando modelos Ab initio dependentes do tempo / Development of methodologies for the study of normal and resonance Raman effect using Ab initio time-dependent models
In this work new methodologies for the calculation of absolute vibrational Raman intensities of gaseous systems are presented. In order to reduce the computational requirements in these calculations two families of compact basis functions were generated from the effective core potential valence basis sets SBKJC and Stuttgart-Cologne through the Sadlej s elec
Publicado em: 2009
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10. Simulação computacional de espectros Raman de líquidos iônicos / Molecular dynamics simulation of Raman spectra of ionic liquids
In this work, theory, experiment and simulation are conjugated to investigate ionic liquids. The observed components in the low frequency part of the spectra (the region between 0 e 200 cm-1) results from the roto-translational dynamics and from inter molecular interactions. In this sense, the vibrational spectroscopies are inserted in the context of techniq
Publicado em: 2008
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11. Vibrational and electronic spectroscopy of diaminoanthraquinones as microenvironment probes / Espectroscopia vibracional e eletrônica de Diaminoantraquinonas como sondas de microambientes
In the present work, the ionochromic and solvatochromic behavior of several diaminoantraquinones were investigated by means of optical and vibrational spectroscopies, alongside computational simulation. The UV-Vis spectra of 1,2- diaminoantraquinone (1,2-DAAQ) were analyzed using empirical solvatochromic scales, like the Kamlet-Taft. Such analysis enabled an
Publicado em: 2007
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12. Reaction Mechanisms on the 16,18O + 63,65Cu Systems / Mecanismos de Reação nos Sistemas 16,18O + 63,65Cu
The quasi-elastic excitation functions for the systems 16,18O + 63,65Cu have been measured, at the angle 161º and at energies between 30 and 48MeV, in the laboratory reference system. The quasi-elastic term refers to the sum of the elastic scattering, the inelastic scattering and the transfer reactions. Care has been taken in order to obtain high precision
Publicado em: 2007