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Register a new userDFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes
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Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer.
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Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in the framework of the quantum theory of atoms in molecules (QTAIM). For a number of iron(II) complexes with substituted tris(pyrazolyl) ligands the energy difference between HS and LS isomers, the spin state splitting, has been decomposed into atomic contributions in order to rationalize changes of the spin state splitting due to substituent effects.
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are compared with wavefunction-based methods like the Hartree-Fock approach. Some recent applications of DFT to spin crossover complexes are reviewed, e.g., the calculation of Mossbauer parameters, of vibrational modes and of differences of entropy, vibrational energy, and total electronic energy between high-spin and low-spin isomers.
Sub-Doppler, saturation dip, spectra of lines in the $v_1 + v_3$, $v_1 + 2v_4$ and $v_3 + 2v_4$ bands of $^{14}$NH$_3$ have been measured by frequency comb-referenced diode laser absorption spectroscopy. The observed spectral line widths are dominated by transit time broadening, but show resolved or partially-resolved hyperfine splittings that are primarily determined by the $^{14}$N quadrupole coupling. Modeling of the observed line shapes based on the known hyperfine level structure of the ground state of the molecule shows that, in nearly all cases, the excited state level has hyperfine splittings similar to the same rotational level in the ground state. The data provide accurate frequencies for the line positions and easily separate lines overlapped in Doppler-limited spectra. The observed hyperfine splittings can be used to make and confirm rotational assignments and ground state combination differences obtained from the measured frequencies are comparable in accuracy to those obtained from conventional microwave spectroscopy. One upper state level shows very clear differences from the expected splittings. Examination of the known vibration-rotation level structure shows there is a near degeneracy between this level in $v_1+v_3$ and a rotational level in the $v_1 + 2v_4$ manifold which is of the appropriate symmetry to be mixed by magnetic hyperfine terms that couple ortho- and para- forms of the molecule.
Blackouts in power grids typically result from cascading failures. The key importance of the electric power grid to society encourages further research into sustaining power system reliability and developing new methods to manage the risks of cascading blackouts. Adequate software tools are required to better analyze, understand, and assess the consequences of the cascading failures. This paper presents MATCASC, an open source MATLAB based tool to analyse cascading failures in power grids. Cascading effects due to line overload outages are considered. The applicability of the MATCASC tool is demonstrated by assessing the robustness of IEEE test systems and real-world power grids with respect to cascading failures.
Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage, for display devices and pressure sensors. The SCO phenomenon can be conveniently studied by spectroscopic techniques like Raman and infrared spectroscopy as well as nuclear inelastic scattering, a technique which makes use of the Mossbauer effect. This review covers new developments which have evolved during the last years like, e.g. picosecond infrared spectroscopy and thin film studies but also gives an overviewon newtechniques for the theoretical calculation of spin transition phenomena and vibrational spectroscopic data of SCO complexes.
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