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Characterization of mixing and spreading in heterogeneous mediaZavala Sánchez, Gabriela Vanessa 02 July 2008 (has links)
No description available.
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First-principles calculations of long-range intermolecular dispersion forcesJiemchooroj, Auayporn January 2006 (has links)
<p>This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules as expressed in terms of the C<sub>6</sub> dipole-dipole dispersion coefficients. In a series of publications, it has been shown by us that the complex linear polarization propagator method provides accurate <em>ab initio</em> and first-principles density functional theory values of the C<sub>6</sub> dispersion coefficients in comparison with those reported in the literature. The selected samples for the investigation of dispersion interactions in the electronic ground state are the noble gases, <em>n</em>-alkanes, polyacenes, azabenzenes, and C<sub>60</sub>. It has been shown that the proposed method can also be used to determine dispersion energies for species in their respective excited electronic states. The C<sub>6 </sub>dispersion coefficients for the first <em>π</em> → <em>π*</em> excited state of the azabenzene molecules have been obtained with the adopted method in the multiconfiguration self-consistent field approximation. The dispersion energy of the <em>π</em> → <em>π*</em> excited state is smaller r than that of the ground state. It is found that the characteristic frequencies ω<sub>1</sub> defined in the London approximation of <em>n</em>-alkanes vary in a narrow range and that makes it possible to construct a simple structure-to-property relation based on the number of -bonds for the dispersion interaction in these saturated compounds. However, this simple approach is not applicable for the interactions of the <em>π</em>-conjugated systems since their characteristic frequencies <em>ω</em><sub>1</sub> vary strongly depending on the systems.</p> / Report code: LIU-TEK-LIC-2006:2
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Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculationsJiemchooroj, Auayporn January 2007 (has links)
This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules and of electronic circular dichroism spectra of chiral molecules. The former is expressed in terms of the C6 dipole-dipole dispersion coefficients Δε, and the latter is given in terms of the extinction coefficient. In a series of publications, the complex linear polarization propagator method has been shown to be a powerful tool to provide accurate ab initio and first-principles density functional theory results. This was the case not only for the C6 dispersion coefficients but also for the electronic circular dichroism at an arbitrary wavelength ranging from the optical to the X-ray regions of the spectrum. The selected samples for the investigation of dispersion interactions in the electronic ground state are the noble gases, n-alkanes, polyacenes, azabenzenes, alkali-metal clusters, and C60. It is found that the values of C6 for the sodium-cluster-to-fullerene interactions are well within the error bars of the experiment. The proposed method can also be used to determine dispersion energies for species in their respective excited electronic states. The C6 dispersion coefficients for the first π → π* excited state of the azabenzene molecules have been obtained with the adopted method in the multiconfiguration self-consistent field approximation. The dispersion energy of the π → π* excited state is smaller than that of the ground state. It is found that the characteristic frequencies ω1 defined in the London approximation of n-alkanes vary in a narrow range which makes it possible to construct a simple structure-to-property relationship based on the number of π-bonds for the dispersion interaction in these saturated compounds. However, this simple approach is not applicable to the interactions of the π-conjugated systems since, depending on the systems, their characteristic frequencies ω1 can vary greatly. In addition, an accomplishment of calculations of the electronic circular dichroism spectra in the near-edge X-ray absorption has been demonstrated.
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First-principles calculations of long-range intermolecular dispersion forcesJiemchooroj, Auayporn January 2006 (has links)
This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules as expressed in terms of the C6 dipole-dipole dispersion coefficients. In a series of publications, it has been shown by us that the complex linear polarization propagator method provides accurate ab initio and first-principles density functional theory values of the C6 dispersion coefficients in comparison with those reported in the literature. The selected samples for the investigation of dispersion interactions in the electronic ground state are the noble gases, n-alkanes, polyacenes, azabenzenes, and C60. It has been shown that the proposed method can also be used to determine dispersion energies for species in their respective excited electronic states. The C6 dispersion coefficients for the first π → π* excited state of the azabenzene molecules have been obtained with the adopted method in the multiconfiguration self-consistent field approximation. The dispersion energy of the π → π* excited state is smaller r than that of the ground state. It is found that the characteristic frequencies ω1 defined in the London approximation of n-alkanes vary in a narrow range and that makes it possible to construct a simple structure-to-property relation based on the number of -bonds for the dispersion interaction in these saturated compounds. However, this simple approach is not applicable for the interactions of the π-conjugated systems since their characteristic frequencies ω1 vary strongly depending on the systems. / <p>Report code: LIU-TEK-LIC-2006:2</p>
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