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The ruthenium(II) hexaaqua complex [Ru(H2O)6]2+ reacts with dihydrogen under pressure to give the h2-dihydrogen ruthenium(II) pentaaqua complex [Ru(H2)(H2O)5]2+.The complex was characterized by 1H, 2H and 17O NMR: d H = -7.65 ppm, J HD = 31.2 Hz, d O = -80 ...
An efficient algorithm for band connectivity (BC) resoln. is presented. The method uses only readily available band coeffs. and the overlap matrix, and has a low computational cost. The accuracy of the BC resoln. is such that the method is practical for me ...
A finite-temp. linear tetrahedron method for electronic structure calcns. of periodic systems is developed. When compared to widely used simple temp. broadening, the no. of k points necessary for accurate integration at finite temps. is reduced. The utilit ...
We performed an ab initio mol. dynamics simulation of the paramagnetic transition metal ion Cr3+ in aq. soln. Isotropic hyperfine coupling consts. between the electron spin of the chromium ion and nuclear spins of all water mols. have been detd. for instan ...
Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)-(2x1) surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By u ...
Rotational correlation times of metal ion aqua complexes can be detd. from 17O NMR relaxation rates if the quadrupole coupling const. of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficienc ...
A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to so ...
