5 resultados para Birge Sponer vibrational energy levels extrapolation

em University of Queensland eSpace - Australia


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We study the absorption and dispersion properties of a weak probe field monitoring a two-level atom driven by a trichromatic field. We calculate the steady-state linear susceptibility and find that the system can produce a number of multilevel coherence effects predicted for atoms composed of three and more energy levels. Although the atom has only one transition channel, the multilevel effects are possible because there are multichannel transitions between dressed states induced by the driving field. In particular, we show that the system can exhibit multiple electromagnetically induced transparency and can also produce a strong amplification at the central frequency which is not attributed to population inversion in both the atomic bare states and in the dressed atomic states. Moreover, we show that the absorption and dispersion of the probe field is sensitive to the initial relative phase of the components of the driving field. In addition, we show that the group velocity of the probe field can be controlled by changing the initial relative phases or frequencies of the driving fields and can also be varied from subluminal to superluminal. (C) 2003 Elsevier Science B.V. All rights reserved.

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A comprehensive study has been conducted to compare the adsorptions of alkali metals (including Li, Na, and K) on the basal plane of graphite by using molecular orbital theory calculations. All three metal atoms prefer to be adsorbed on the middle hollow site above a hexagonal aromatic ring. A novel phenomenon was observed, that is, Na, instead of Li or K, is the weakest among the three types of metal atoms in adsorption. The reason is that the SOMO (single occupied molecular orbital) of the Na atom is exactly at the middle point between the HOMO and the LUMO of the graphite layer in energy level. As a result, the SOMO of Na cannot form a stable interaction with either the HOMO or the LUMO of the graphite. On the other hand, the SOMO of Li and K can form a relatively stable interaction with either the HOMO or the LUMO of graphite. Why Li has a relatively stronger adsorption than K on graphite has also been interpreted on the basis of their molecular-orbital energy levels.

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The temperature dependence of the X-ray crystal structure and powder EPR spectrum of [(HC(Ph2PO)(3))(2)CU]-(ClO4)(2)center dot 2H(2)O is reported, and the structure at room temperature confirms that reported previously. Below similar to 100 K, the data imply a geometry with near elongated tetragonal symmetry for the [(HC(Ph2PO)(3))(2)Cu](2+) complex, but on warming the two higher Cu-O bond lengths and g-values progressively converge, and by 340 K the bond lengths correspond to a compressed tetragonal geometry. The data may be interpreted satisfactorily assuming an equilibrium among the energy levels of a Cu-O-6 polyhedron subjected to Jahn-Teller vibronic coupling and a lattice strain. However, agreement with the experiment is obtained only if the orthorhombic component of the lattice strain decreases to a negligible value as the temperature approaches 340 K.

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Photo-electron spectroscopy as an analytical tool has only received limited interest in the field of mineral science. Photo-electron spectroscopy, together with Auger electron spectroscopy, gives information about the positions of the energy levels in atoms or molecules. Application of this technique on solid materials will result in information of the band structure of these materials. The principle of photo electron spectroscopy is rather simple: photons with certain energy (wavelength) are allowed to collide with an atom, molecule or a solid material. These photons can then interact with electrons present in the atoms and one of these electrons can be excited from its orbital resulting in a situation similar to a free electron plus a positively charged atom or molecule.

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The XSophe computer simulation software suite consisting of a daemon, the XSophe interface and the computational program Sophe is a state of the art package for the simulation of electron paramagnetic resonance spectra. The Sophe program performs the computer simulation and includes a number of new technologies including; the SOPHE partition and interpolation schemes, a field segmentation algorithm, homotopy, parallelisation and spectral optimisation. The SOPHE partition and interpolation scheme along with a field segmentation algorithm greatly increases the speed of simulations for most systems. Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence tracing transitions in the presence of energy level anticrossings and looping transitions and allowing computer simulations in frequency space. Recent enhancements to Sophe include the generalised treatment of distributions of orientational parameters, termed the mosaic misorientation linewidth model and a faster more efficient algorithm for the calculation of resonant field positions and transition probabilities. For complex systems the parallelisation enables the simulation of these systems on a parallel computer and the optimisation algorithms in the suite provide the experimentalist with the possibility of finding the spin Hamiltonian parameters in a systematic manner rather than a trial-and-error process. The XSophe software suite has been used to simulate multifrequency EPR spectra (200 MHz to 6 00 GHz) from isolated spin systems (S > ~½) and coupled centres (Si, Sj _> I/2). Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Eldershaw, C.; Gates, K.E.; Burrage, K.; Hanson, G.R."XSophe, a Computer Simulation Software Suite for the Analysis of Electron Paramagnetic Resonance Spectra", 1999, Mol. Phys. Rep., 26, 60-84.