Multiconfigurational Methods
Mostrando 1-5 de 5 artigos, teses e dissertações.
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1. Chemical Adsorption of atoms on the C(100) 2 × 1 Diamond Surface: A Theoretical Study / Adsorção química de átomos na superfície C(100)2x1 do diamante: um estudo teórico
O diamante, juntamente com o germânio e o silício, é um importante material para área de tecnologia de semicondutores e sua superfície C(100) é considerada a de maior interesse devido às várias possibilidades de aplicações tecnológicas. Neste trabalho, seguindo uma linha similar de estudos teóricos envolvendo clusters de silício, já estudados e
Publicado em: 2010
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2. Theoretical study of transition metal monocarbides: MnC and CoC. / Estudo teórico de monocarbetos de metais de transição: MnC e CoC
In this work, high level ab initio multiconfigurational methods were employed to study the electronic structures and chemical bondings of several electronic states of two 3d transition metal monocarbides: MnC and CoC. The lowest-lying quartet, sextet, and octuplet electronic states of MnC, correlating with the three lowest-lying atomic dissociation channels,
Publicado em: 2006
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3. AplicaÃÃo de mÃtodos correlacionados de estrutura eletrÃnica ao estudo de estados excitados de molÃculas em fase gasosa e em soluÃÃo
Ab-initio electronic structure calculations, at correlated level, are applied to the study of excited states of molecules in gas-phase and solution. The electron correlated methods comprise the multiconfigurational SCF (MCSCF), and the multi-reference CI method with single and double excitations (MR-CISD), which is used in combination with MCSCF, then provid
Publicado em: 2005
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4. Determination of plasma temperature by a semi-empirical method
Doppler or Stark line broadening effects are generally used to determinate plasma temperature. These methods are difficult to apply to spectra of highly ionized atoms due to the short wavelengths involved. It is not at all easy to achieve sufficient wavelength resolution in this spectral range. In this case, a spectroscopic technique based on the relative in
Brazilian Journal of Physics. Publicado em: 2004-12
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5. On the acidity and reactivity of HNO in aqueous solution and biological systems
The gas phase and aqueous thermochemistry and reactivity of nitroxyl (nitrosyl hydride, HNO) were elucidated with multiconfigurational self-consistent field and hybrid density functional theory calculations and continuum solvation methods. The pKa of HNO is predicted to be 7.2 ± 1.0, considerably different from the value of 4.7 reported from pulse radi
The National Academy of Sciences.