Search results for "DECOMPOSITION"
showing 10 items of 766 documents
Multi-integrals of finite variation
2020
The aim of this paper is to investigate different types of multi-integrals of finite variation and to obtain decomposition results.
Polymetallic oxalate-based 2D magnets: Soluble molecular precursors for the nanostructuration of magnetic oxides
2010
Here we describe the synthesis and magnetic characterization of a family of 2D polymetallic oxalate-bridged polymeric networks with general formula [M(II)(H(2)O)(2)](3)[M(III)(ox)(3)](2)(18-crown-6)(2) (M(III) = Cr, Fe; M(II) = Mn, Fe, Co, Ni; 18-crown-6 = C(12)H(24)O(6)). Depending on the nature of the trivalent metal ion, they exhibit ferro- (Cr(3+)) or ferrimagnetic (Fe(3+)) ordering in the 3.6-20 K interval. In contrast with most of the oxalate-bridged CPs reported so far, these complexes do not need any additional templating cation for their assembly and represent the first series of oxalate-based polymeric networks which can be considered intrinsically neutral. As previously observed …
THE EVALUATION OF STABLE ISOTOPIC RATIOS 13C AND 15N IN HUMIC ACIDS ALONG A FEN PEAT PROFILE
2019
Mires are known as consistent environmental archives, but humic acids are the fraction of peat that is most recalcitrant and refractory to organic matter degradation, thus data on environmental changes during mire development can be recorded into them. This work was focused on the studies of stable isotopic ratios delta carbon-13 and delta nitrogen-15, and their distribution in humic acids within fen peat layers of different depths and peat composition. The variations in delta carbon-13 reflect isotopic variations in peat-forming plants over time and can be considered as a function of photosynthetic pathway that is being used to fix carbon dioxide. At the same time, variations in delta nitr…
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
2010
Decomposing the Hartree-Fock one-electron density matrix and a virtual pseudodensity matrix, we obtain an orthogonal set of normalized molecular orbitals with local character to be used in post-Hartree-Fock calculations. The applicability of the procedure is illustrated by calculating CCSD(T) energies and CCSD molecular properties in reduced active spaces. © 2010 American Institute of Physics.
Multi-level coupled cluster theory
2014
We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and prese…
Fast noniterative orbital localization for large molecules
2006
We use Cholesky decomposition of the density matrix in atomic orbital basis to define a new set of occupied molecular orbital coefficients. Analysis of the resulting orbitals ("Cholesky molecular orbitals") demonstrates their localized character inherited from the sparsity of the density matrix. Comparison with the results of traditional iterative localization schemes shows minor differences with respect to a number of suitable measures of locality, particularly the scaling with system size of orbital pair domains used in local correlation methods. The Cholesky procedure for generating orthonormal localized orbitals is noniterative and may be made linear scaling. Although our present implem…
Development of an ICP-IDMS method for accurate routine analyses of toxic heavy metals in polyolefins and comparison with results by TI-IDMS
2000
An inductively coupled plasma isotope dilution mass spectrometric (ICP-IDMS) method was developed as a suitable method - with respect to its sensitivity, precision, accuracy, and time-consumption - for the analysis of toxic heavy metal traces (Pb, Cd, Cr, and Hg) in polyolefins. Results for Pb, Cd, and Cr were compared with those obtained by thermal ionization isotope dilution mass spectrometry (TI-IDMS), which was used as a reference method. Because of its high first ionization potential and its high volatility mercury could not be determined by TI-IDMS. A multi-element spike solution, containing isotopically enriched 206Pb, 116Cd, 53Cr, and 201Hg, was used for the isotope dilution step. D…
Analysis of insoluble silicate: Decomposition with molten sodium hydroxide and determination of Zr(IV) with chloranilic acid in medium-strong acid
1983
A rapid, accurate and precise method for the determination of zirconium in silicates is proposed. Insoluble or sparingly soluble samples are decomposed by means of molten sodium hydroxide. Chloranilic acid is employed as reagent for the spectrophotometric determination of Zr(IV). The limit of detection is 1.2×10−7 M and the relative standard deviation is 0.24%.
Synthesis of MoO3 Nanostructures and Their Facile Conversion to MoS2 Fullerenes and Nanotubes.
2007
The fast thermolysis of ammonium molybdate leads to a mixture of MoO3 and Mo5.3O14.5(OH)2.8(H2O)1.36 with spherical and rod-like morphologies. The oxide mixture can be converted in quantitative yield to inorganic fullerene-type (IF) MoS2 and MoS2 nanotubes (NT) by H2S reduction using a facile and quick procedure. The products were studied by X-Ray Diffraction (XRD) and by Transmission Electron Microscopy (TEM). TEM analysis reveals that the spherical and rod-like morphology of the oxide precursor is preserved during the H2S treatment.
QTAIM View of Metal-Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters
2012
The experimental and theoretical charge densities in the sulfido-bridged cluster compounds Fe2(μ-S2)(CO)6 (1), Fe3(μ3-S)2(CO)9 (2), Mn2(μ-S2)(μ-CO)(CO)6 (3), and Fe2(μ-S2)(CO)5(PPh3) (4) have been studied using the quantum theory of atoms in molecules (QTAIM) methodology. High-resolution X-ray diffraction data have been measured for compounds 2–4 at 100 K. The topological analyses show that only in compounds 1 and 4 is there any evidence for metal–metal bonding in terms of the presence of a bond path. For compound 1, the topology of the Fe2S2 cage is highly dependent on the Fe–Fe separation, and the deformation along this vector is an extremely soft mode. The experimentally observed topolog…