Density functional theory of atoms and molecules. Robert G. Parr, Yang Weitao
Density.functional.theory.of.atoms.and.molecules.pdf
ISBN: 0195042794,9780195042795 | 338 pages | 9 Mb
Density functional theory of atoms and molecules Robert G. Parr, Yang Weitao
Publisher: Oxford University Press, USA
TiAl3 cluster as well as its interaction with hydrogen was characterized. Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method. Our results also showed that a TiAl3 cluster can hold up to twelve hydrogen atoms, corresponding to dissociation of six hydrogen molecules. Thanks to density functional theory calculations performed by Michael Rohlfing at Osnabrück Universität, Schütte obtained molecular-level details of the manipulation process. In this thesis, two types of complex hydrides doped with transition metals as potential hydrogen storage materials were investigated using density functional theory (DFT) calculations. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Posted on May 14, 2013 by Camille. We have theoretically analyzed the nuclear hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. Manipulation of single atoms and molecules provides great potential for assembling functional molecular structures on surfaces and for gaining fundamental insight into the mechanisms governing adsorbate-substrate interactions. For those who can understand such things, this nice site also provides an "overview over the basic principles of DFT and some neat applications of DFT to real life problems." Or so says Professor Aulbur on the mother site, where These electrons will have the same energy regardless of the temperature: the temperature refers to the atoms or molecules in conjunction, their energy level as they bounce around. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces.
