According to the proposed general definition, the oxidation number can be calculated by use of molecular orbital data and a population analysis method or by use of other quantum chemical methods. For the practical calculation, we present a corresponding concrete calculation procedure within the ...
This procedure can be exemplified in the study by Bouchafraet al.,11of the valence ionization energies of hydrated halide ions. InTable 1we present results for the heavier halides which had previously been studied experimentally (Br−and I−), and predictions of the At−species. In this...
Quantum chemical definition and calculation of oxidation numberZhanC.-G.ZhengF.G.-X.JOURNAL OF MOLECULAR STRUCTURE
IEH calculations of their magnitudes for some appropriate examples are performed: they emphasize the role of 'secondary' bonds in N and C-containing compounds; the hydrogen behaviour in half-bonds and strong H-bonds is satisfactorily accounted for; valence and oxidation number values are assigned ...
Owing to the large number of calculations required for analyzing the material surface morphology, a fast, effective, and simple calculation method is required. Analyzing the surface morphology of materials during steady-state ablation is important for the efficient design of thermal structure protection....
Subsequently, extensive research has focused on the synthesis of single crystal ternary borides, and determining their crystal structures [11]. In 2016, Kota et al. [5,12] synthesized the polycrystalline MoAlB bulk by a hot-pressing method, and investigated its oxidation resistance, heat and ...
other fields [8,9]. The phenomenon of metal deposition on the negative electrode and incompatibility with graphene often occur in lithium salt electrolyte capacitor systems [10,11]. Quaternary ammonium electrolytes circumvent the problems that arise with lithium salt electrolytes [12], so that solvent...
(9); Eint(1Au/MgO) is the interaction energy between 1Au and MgO defined by Equation (10); Eint(2Au/MgO) is the interaction energy between 2Au and MgO defined by Equation (11); and Edis(MgO) is the distortion energy of MgO due to the adsorption of Au atoms defined by Equation (...
The calculation of WEC is beneficial to resolve contradictions among administrative regions [26]. A MIKE 11 model was established to study the WEC of Qinhuai River, the main tributary of the Yangtze River [27]. Also, a WEC calculation framework based on MIKE 11 for the regional water ...