نتایج جستجو برای: crystal field interaction
تعداد نتایج: 1439792 فیلتر نتایج به سال:
crystallization of aluminum fluoride at atmospheric pressure has been considered. structure, size and shape of crystals formed during the crystallization process have been investigated. by applying the direct analysis method for the existed aluminum in solution, the aluminum fluoride nucleation process has been detected as a concentration valley at the outset of crystallization process. the lin...
Three dimensional pharmacophore models can be considered as an ensemble of steric and electronic features in space, which are necessary to ensure intermolecular interaction with a specific target in order to trigger or to block biological activity [1]. By identifying these features, a 3D pharmacophore model can be built in order to screen multi-conformatorial databases with the aim to detect co...
the structure of n,n'-bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine, c19h22n2o2, has been studied at low temperature (120k) by means of single-crystal x-ray diffraction. solving the structure shows an orthorhombic unit cell, with p212121 space group, z = 4, a = 6.1046 (4) å, b = 15.8349 (11)å, c = 17.2898 (12) å and v = 1671.3 (2) å3. there are two relatively strong hydrogen bonds (...
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Multiwall carbon nanotubes (MWCNTs) are normally grown as tangled masses by laser ablation or arc discharge. However, using plasma enhanced chemical vapor deposition (PECVD) techniques it is possible to grow dense aligned mats of “grass-like” MWCNTs as well as individual nanotubes in sparse arrays through the use of e-beam patterning of the catalyst. The fact that they exhibit very high conduct...
Orbital hybridization mixing of electron configurations of opposite parities is analyzed in the framework of crystal-field theory with a complete diagonalization of the crystal-field Hamiltonian, including both even and odd terms of crystal-field potential, and with all basis sets of the 5f3 and 5f26d configurations for the wave functions of open-shell electrons in the U3+ ion. This method prov...
In this paper, the crystal field parameters (CFPs) have been calculated in the framework of the density functional theory using a novel theoretical approach proposed by Pavel Novák et al. and extracting the WANNIER functions from the Bloch eigenstates for the CeCl3 compound. Then, the calculated CFPs have been used in an effective atomic-like Hamiltonian, including the crystal field, 4f-4f cor...
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