منابع مشابه
Nuclear Quadrupole Coupling Tensors
By single crystal NMR the nuclear quadrupole coupling constants eQ,.h~ (H), the asymmetry parameters >/(H) and the dircetion cosines of the principal axes of the electric field gradient tensors of the H atoms of the two kinds of D 2 0 molecules have been determined at 295 K in RbAl(S04)2 • 1 2 D 2 0 . The results show that the D 2 0 molecules surrounding the ion Al + are "static" within the ...
متن کاملDensity functional explorations of quadrupole coupling constants for BN, BP, AlN, and AlP graphene–like structures
Stabilizations and atomic level quadrupole coupling constant (CQ) properties have been investigated for graphene–like monolayers (G–monolayers) of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) structures. To this aim, density functional theory (DFT) calculations have been performed to optimize the model structures and also to evaluate the CQ para...
متن کاملNuclear Quadrupole Coupling Constant and Conformational Studies*
A molecular conformation study on three 3-monosubstituted derivatives o f propene has been carried out by evaluating the EFG at the site o f the halogen nucleus using a semi-empirical LCAO-MO-SCF method. Calculations are performed on several conformers at INDO and CNDO level, using “sp” and “spd” valence basis sets, with Slater type orbitals as the basis functions. The results obtained for vari...
متن کاملCorrelation of 35c1 Nuclear-quadrupole Coupling Constants
From a consideration of odd-even intramolecular electron transfer processes in octahedrally co-ordinated transition metal complexes, two relationships have been derived. The first correlation describes 71 —> y3 optical electron transfer bands of the complexes K20sC l6 , K2IrCl6 , K2PtCl6 , K2PtCl4 as a function of the respective 35C1 nuclear quadrupole coupling constants. The second rela tions...
متن کاملDFT Application to the Analysis of Quadrupole Coupling Constant of Aluminum Methyl Chloride Dimers
The analysis of the 27Al and 35Cl quadrupole coupling parameters of aluminum methyl chloride dimers were carried out on the basis of the density functional theory (DFT). The available experimental values of quarupole coupling constants were compared with their calculated ones. In this investigation, the correlations were made between calculated 27Al and 35Cl nuclear quadrupole coupling constant...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1966
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1726491