Density functional theory of atoms and molecules Robert G. Parr, Yang Weitao
Publisher: Oxford University Press, USA

O2 and NO2 can dissociate at the oxygen vacancy (VO) sites through filling the VO with one atomic O originated from the adsorbates. Chains containing three to seven Au atoms are found to host up to three excess electrons, in accordance with the charge-transfer model . Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). Density.functional.theory.of.atoms.and.molecules.pdf. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Molecules-logo DFT calculations show that the oxygen atom exchange arises as a consequence of the [1,3]-sigmatropic shift of iodine. 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. Time-dependent density-functional theory for trapped strongly interacting fermionic atoms Keywords. Assigned with the help of DFT calculations to two sets of quantum well states with Au 6s-dz2 and Au p character. Posted on May 14, 2013 by Camille. Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method. Molecules, an international, peer-reviewed Open Access journal. By analyzing the node structure of the highest occupied states, the charge state of the adchains is determined. Molecular orbitals are then expanded in terms of atomic orbitals as linear combination of atomic orbitals (LCAO). Density functional theory of atoms and molecules. Fifth, a DFT study on the potential application of a prototype ZnO (6,0) zigzag SWNT as gas sensor for H 2, O2, CO, NH3 and NO2 shows that the electron-donor molecules (CO and NH3) tend to enhance the concentration of major carriers ( electrons), whereas the electron-acceptor molecules (O 2 and NO2) tend to reduce the concentration.