Polarizability
Mostrando 13-24 de 58 artigos, teses e dissertações.
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13. Mobilidade ionica acoplada a espectrometria de massas : interferencia de parametros do drift gas na resolução de anilinas substituidas e determinação da mobilidade intrinsica de agregados de liquidos ionicos / Ion mobility mass spectrometry : interference of drift gas parameters on the resolution of substituted anilines and determination of intrinsic mobility of ionic liquids aggregates
Ion mobility spectrometry separates ions with different sizes or spacial conformations in gas phase according to the time they take to travel through a gas under the influence of an electrical field. Coupling this technique to mass spectrometry provides an extremely versatile tool, able to investigate molecular structure and separate complex samples, includi
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 24/02/2010
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14. O plÃsmon da regiÃo de recobrimento da ligaÃÃo quÃmica como ferramenta para caracterizaÃÃo de materiais
Important issues can be raised about the possibility of relations between macroscopic properties of materials and concepts, introduced recently, of the chemical bond overlap polarizability (PR) and the concept of ionic specific valence (VIE). A proposal in which the overlap region of chemical bond is considered as a âplasmon‐likeâ charge distribution
Publicado em: 2009
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15. Caracterização espectroscópica e por modelagem mecânico-quântica, de compostos com potencial aplicação em dispositivos ópticos não-lineares
In the present work, the compounds 1-(3,4,5-trimethoxiphenil)-2-(2- tienyl) -5-(4-nitrophenylazo) pirrol (compound 1) and 5-dicianovinyl-5- piperidine-5,2:5:2- tertiophene (compound 2), were characterized using a combination of spectroscopic measurements and quantum mechanical calculation, aiming to evaluate if they present the necessary requisites for appli
Publicado em: 2009
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16. 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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17. 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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18. 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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19. Pure solvents and their mixtures solvation: relevance to chemistry and creen chemistry / Solvatação por solventes puros e suas misturas: relevância para química e química verde
In the present work, solvatochromic probes were employed in the study of pure solvents, binary mixtures of water with protic and aprotic solvents, ionic liquids and their aqueous binary mixtures The probes studied are classified in two series: (i) RPMBr2; where R = methyl to 1-octyl allowed increasing the hydrophobicity while maintaining the pKa constant. (i
Publicado em: 2008
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20. Um Procedimento analítico para o cálculo das integrais bi-eletrônicas em métodos de mecânica quântica molecular
The present work develops an alternative methodology (q-Integral method) to evaluate the two-electron integrals which appear in ab initio molecular quantum mechanical calculations. The q-Integral method is based on the q-Exponential function, which comes from the Tsallis non-extensive statistics mechanics. The advantage of this procedure is that the CPU time
Publicado em: 2008
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21. Caracterização estrutural de agregados formados pelo antifúngico anfotericina B e lipídios catiônicos: uma possível formulação farmacológica / Structural characterization of aggregates formed by the antifungal drug amphotericin B and cationic lipids: a possible pharmacological formulation
Amphotericin B (AB) is a natural antibiotic, produced by Streptomyces nodosus, with a very potent antifungal activity. It is a polyene macrolide molecule, isolated in 1953. Since then, it has been extensively used in the treatment of systemic mycotic infections. Considering AB very low solubility in aqueous medium, it has been largely used as an aqueous disp
Publicado em: 2008
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22. Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
The role played by electron correlation and vibrational correction on the polarizability of the LiH molecule is demonstrated. We present results for the dipole moment, polarizability and first hyperpolarizability of the LiH molecule obtained through many-body perturbation-theory, coupled-cluster and quadratic configuration interaction methods. Our best resul
Química Nova. Publicado em: 2006-12
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23. Polarizabilidade atômica efetiva alfad pode ditar a ionização de radioligantes 99Tc m - diaminoditiol alquilamínicos?
Polarizability correlates well with organic ion stabilization in solution and can be defined as a measure of the relative ease of the distortion of the electronic cloud of a dipolar system exposed to an external electric field. The effective atomic polarizability, alphad, has a fundamental influence on chemical reactivity in the gas phase and in solution. In
Química Nova. Publicado em: 2006-10
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24. Magneto-optics of layers of semiconductor quantum dots and nano-rings
We have studied the collective magneto-optical response of layers of semiconductor quantum dots and nano-rings. Expressions for both the polarizability of the individual nano-objects have been used to determine the magneto-optical response on square two-dimensional lattices on those nano-objects as a function on frequency, magnetic field and angle of inciden
Brazilian Journal of Physics. Publicado em: 2006-06