Vibrational Intensities
Mostrando 1-12 de 17 artigos, teses e dissertações.
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1. 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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2. Estudo teÃrico da maleimida, seus dÃmeros e trÃmeros / Theoretical Study of Maleimide, its Dimers and Trimers
In this work we have performed MP2 and B3LYP molecular orbital calculations with a 6-31++G(d,p) basis set to analyze and interpret the infrared spectrum of maleimide and its possible hydrogen complexes (dimers and trimers), including their stabilization energies, intermolecular charge transfers and geometric modifications due complexation. The infrared spect
Publicado em: 2008
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3. Vibrational and thermal characterization of Flemion® membranes / Caracterização vibracional e térmica de membranas flemion®
The behavior of Flemion® membranes on their many applications (among them, fuel cells) is function of series of parameters like how the ionic side groups arrange themselves inside the so called interconnected clustersinside the material. Such arrangement is also function of types and intensities of ionic interactions inside the clusters and how the membrane
Publicado em: 2008
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4. Aplicação do modelo carga-fluxo de dipolo para calcular e interpretar as intensidades no espectro infravermelho dos fluoroclorometanos / Application of the charge-charge flux-dipole model to calculate and interpret the infrared intensities of the fluorochlorolethanes
O momento dipolar molecular, suas derivadas e as intensidades fundamentais no espectro infravermelho dos fluoroclorometanos são determinados a partir de cargas e dipolos atômicos QTAIM, e de seus fluxos no nível MP2/6-311++G(3d,3p). A comparação dos momentos dipolares e das intensidades fundamentais no infravermelho calculados usando parâmetros QTAIM c
Publicado em: 2006
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5. Synthesis, characterization and study of catalytical properties of mixed layered hydroxides containing Cu(II)/Mg(II)/Al(III) / Síntese, caracterização e estudo de propriedades catalíticas de hidróxidos mistos lamelares contendo Cu(II)/Mg(II)/AI(III)
In this work it was investigated the preparation and spectroscopic characterization of layered hydroxides of composition [Mg3-xCuxAl(OH)8](CO3)0.5.yH2O (x = 0.3; 0.6; 0.9; 1.2; 1.5; 1.8; 2.1; 2.4; 2.7 and 3.0), as well the reactivity of these materials towards phenol hydroxylation, using hydrogen peroxide as oxidizing agent. The solids had been prepared thro
Publicado em: 2005
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6. O comportamento fisico-quimico da mistura SF6+H2 irradiada pelo laser de CO2 : propriedades moleculares e reatividade quimica
This work had the intention of studing two relations envolved with the laser induced photochemical reactions. These reactions were those induced on the gas mixture of SF6 and H2 alone and in the presence of a solid (titanium, silicon, silica gel and glass wool) by the pulsed CO2 laser. The first kind of study is related to the chemical reactivity of the radi
Publicado em: 2001
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7. As derivadas de momento dipolar e as intensidades vibracionais dos difluoroetilenos
Using the F and G intensity sum rules, the absolute vibrational intensities measured by Kagel for vic-, cis-, and trans-C2HxD2-xF2 (x = 1, 2) are found to be free of large systematic experimental error. Preferred values for the dipole moment derivatives with respect to the symmetry coordinates of these molecules based on approximate semiempirical MO results
Publicado em: 1979
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8. Doming modes and dynamics of model heme compounds
Synchrotron far-IR spectroscopy and density-functional calculations are used to characterize the low-frequency dynamics of model heme FeCO compounds. The “doming” vibrational mode in which the iron atom moves out of the porphyrin plane while the periphery of this ring moves in the opposite direction determines the reactivity of oxygen with this type of m
The National Academy of Sciences.
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9. Infrared CD of deoxy oligonucleotides. Conformational studies of 5'd(GCGC)3', 5'd(CGCG)3', 5'd(CCGG)3', and 5'd(GGCC)3' in low and high salt aqueous solution.
Infrared (vibrational) circular dichroism (VCD) spectra have been obtained for the self-complementary tetranucleotides, 5'd(CGCG)3', 5'd(GCGC)3', 5'd(CCGG)3', and 5'd(GGCC)3'. In buffered aqueous solution at low salt concentration, these tetramers exhibit spectra associated with right-handed polymers, although the spectra differ significantly for the four sp
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10. The two-dimensional IR nonlinear spectroscopy of a cyclic penta-peptide in relation to its three-dimensional structure
A form of two-dimensional (2D) vibrational spectroscopy, which uses two ultrafast IR laser pulses, is used to examine the structure of a cyclic penta-peptide in solution. Spectrally resolved cross peaks occur in the off-diagonal region of the 2D IR spectrum of the amide I region, analogous to those in 2D NMR spectroscopy. These cross peaks measure the c
The National Academy of Sciences.
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11. Temperature dependence of the resonance Raman spectra of plastocyanin and azurin between cryogenic and ambient conditions.
Resonance Raman spectra of spinach plastocyanin and Pseudomonas aeruginosa azurin were studied as a function of temperature between 10 K and 300 K. The spectra are markedly improved both in signal/noise ratio and in resolution at low temperatures. The assignments of the resonance Raman-active vibrations are reinterpreted in view of the number and intensities
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12. Fourier transform infrared difference spectroscopy of bacteriorhodopsin and its photoproducts.
Fourier transform infrared difference spectroscopy has been used to obtain the vibrational modes in the chromophore and apoprotein that change in intensity or position between light-adapted bacteriorhodopsin and the K and M intermediates in its photocycle and between dark-adapted and light-adapted bacteriorhodopsin. Our infrared measurements provide independ