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| 2. |
- Fromager, E., et al.
(author)
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Spin-orbit effects in electron transfer in neptunyl(VI)-neptunyl(V) complexes in solution
- 2005
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In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 109:22, s. 4957-4960
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Journal article (peer-reviewed)abstract
- The spin-orbit effects were investigated on the complexes involved in the electron self-exchange between Np(V) and Np(VI) in both the outer-sphere and inner-sphere mechanisms, the latter for binuclear complexes containing hydroxide, fluoride, and carbonate as bridging ligands. Results obtained with the variation-perturbation and the multireference single excitation spin-orbit Cl calculations are compared. Both effects due to different relaxations of spinors within a multiplet (spin-orbit relaxation) and scalar (electrostatic) relaxation effects in the excited states are accounted for in the latter scheme. The results show that the scalar (electrostatic) relaxation is well described by the single-excitation spin-orbit CI, and that spin-orbit relaxation effects are small in the Np complexes, as in the lighter d-transition elements but in contrast to the main group elements.
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| 3. |
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| 4. |
- Lips, O., et al.
(author)
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Magnet design with high B-0 homogeneity for fast-field-cycling NMR applications
- 2001
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In: Journal of magnetic resonance. - : Elsevier BV. - 1090-7807 .- 1096-0856. ; 149:1, s. 22-28
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Journal article (peer-reviewed)abstract
- The design, construction, and performance of a low-inductance solenoidal coil with high B-0 homogeneity for fast-field-cycling NMR is presented. It consists of six concentric layers. The conductor width is varied to minimize the B-0 inhomogeneity in the volume of the sample. This is done using an algorithm which takes the real shape of the conductor directly into account. The calculated coil geometry can be manufactured easily using standard computerized numeric control equipment, which keeps the costs low. The coil is liquid cooled and produces a B-0 field of 0.95 T at 800 A. The field inhomogeneity in a cylindrical volume (diameter 5 mm, length 10 mm) is about 10 ppm, and the inductance is 190 muH. Switching times below 200 mus can be achieved. During 6 months of operation the coil has shown good stability and reliability.
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| 5. |
- Plashkevych, O, et al.
(author)
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On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands
- 2000
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In: Chemical Physics. - 0301-0104 .- 1873-4421. ; 260:1-2, s. 11-28
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Journal article (peer-reviewed)abstract
- We evaluate the performance of the equivalent cores (Z + 1) approximation for computing core photoemission and photoabsorption spectral bands versus full self-consistent field optimizations. Franck-Condon factors are obtained using the linear coupling model with the multi-dimensional vibronic coupling constants computed from analytical calculations of the ground state frequencies and normal coordinates, and excited state energy gradients evaluated at the ground state equilibrium geometry. We use carbon monoxide, formaldehyde, chloromethanes and some monosubstituted benzenes for the purpose. Considering other inherent approximations in the calculations, we find that the equivalent core model works well for band shapes and comparatively better for excitations of strong modes and ionization of deeper core levels. The approximation also works somewhat better for photoemission than for discrete photoexcitation.
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