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by Per Andersson

Download Theoretical Investigations of Selected Heavy Elements  Metal-Hydrogen Systems by Means of Electronic Structure Calculations (Comprehensive Summaries ... from the Faculty of Science  Technology) fb2, epub

ISBN: 9155451039
Author: Per Andersson
Language: English
Publisher: Uppsala Universitet (November 1, 2001)
Pages: 80
Category: Science & Mathematics
Subcategory: Other
Rating: 4.4
Votes: 317
Size Fb2: 1581 kb
Size ePub: 1530 kb
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Minimizing the hydrogen pickup fraction (HPUF) by invoking metallic .

Combining atomistic microanalysis with first principles modeling by means of density functional theory, the speciation and redox properties of Fe and Ni towards hydrogen evolution are firstly explored.

Electronic structure calculations did not start with the so-called ‘ab initio’ . The HOMO–LUMO gap (Table 1) from the DFT calculations is . –2.

Electronic structure calculations did not start with the so-called ‘ab initio’ calculations. Underlying basics date back to the 1930s with the understanding of the quantum nature of bonding in solids, the Hartree and Fock approximations and the Bloch theorem. Secondly, we focused on the role of oxygen impurities in element-selective corrosion of austenitic stainless steels in liquid sodium. 1 eV (SVWN and BP86), or . eV (B3LYP), reasonably close to the lowest energy MLCT band observed in the electronic spectrum of 2+ (. 2 eV63,64).

Abstract: Using ab initio electronic structure calculations based on density functional theory the crystal, electronic and magnetic structures of selected materials have been investigated. The materials which are the subjects of these investigations can be divided into two groups

Abstract: Using ab initio electronic structure calculations based on density functional theory the crystal, electronic and magnetic structures of selected materials have been investigated. The materials which are the subjects of these investigations can be divided into two groups. Parts of the investigations have concerned actinides and rare earths, heavy elements with an f-shell electronic configuration. Here the effects of delocalization on EuCo2P2 have been studied as well as the effect of including relativistic interactions when calculating the properties of thorium.

In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompass both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. Electronic structure problems arise from the Born–Oppenheimer approximation

The talk will provide an introduction to the topic of theoretical investigations of heavy and superheavy elements.

To this end, highly accurate calculations of the atomic properties of heavy and superheavy elements are needed. The talk will provide an introduction to the topic of theoretical investigations of heavy and superheavy elements. Computational methods will be presented, and the effects of relativity on electronic structure and properties will be discussed. The second part of the talk will focus on the recent successful applications of these methods to ionization potentials, electron affinities, and spectra of various systems.

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The influence of the electronic structure and the lattice constant on hydrogen absorption in bulk Pd3M1 (M Cd.

The influence of the electronic structure and the lattice constant on hydrogen absorption in bulk Pd3M1 (M Cd, Ag, Au, Pd, Cu, Ni, Pt, Pb, Sn, Fe, Rh, Ru) has been studied by density-functional calculations. We have assumed face-centred cubic structure for all the alloys, and hydrogen has been placed in the octahedral site surrounded by six Pd atoms. The two latter relations have previously been described for bulk systems and surfaces respectively, while this study is apparently the first to point out the correlation between the position of the hydrogen band and the stability of the hydride, . the deeper the hydrogen band, the less stable the hydride.

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