We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...

compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...

we have studied the adsorption processes of h2 on the v (100) surface of vanadium using self consistent field theory.dissociative adsorptions of h2 are significantly favored compared to molecular adsorptions. there is a significant charge transfer from the first layer of the vanadium surface to the hydrogen atoms. three possible adsorption sites, top, bridge and center site, were considered in ...

Systematic studies of isotopic chains including nuclides from the proton to the neutron dripline are an ideal testing ground for nuclear structure theory. Results of Hartree{Fock calculations for magnesium and tin isotopes are discussed. Ground states and the multipole response of superheavy nuclei are investigated with HF and RPA calculations. Exploratory calculations for single nucleon transf...

Coherent states and their generalizations, displaced Fock states, are of fundamental importance to quantum optics. Here we present a direct observation of a classical analogue for the emergence of these states from the eigenstates of the harmonic oscillator. To this end, the light propagation in a Glauber-Fock waveguide lattice serves as equivalent for the displacement of Fock states in phase s...

We analyze microscopic many-body calculations of the nuclear symmetry energy and its density dependence. The calculations are performed in the framework of the Brueckner–Hartree–Fock and the Self– Consistent Green’s Functions methods. Within Brueckner–Hartree–Fock, the Hellmann–Feynman theorem gives access to the kinetic energy contribution as well as the contributions of the different componen...

Hartree-Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: Solid State, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree-Fock exchange at the Γ-point. Furthermore, it has been found ...

The Hartree-Fock eigenvalue problem governed by the 3D integro-differential operator is the basic model in ab initio electronic structure calculations. Several years ago the idea to solve the Hartree-Fock equation by fully 3D grid based numerical approach seemed to be a fantasy, and the tensor-structured methods did not exist. In fact, these methods evolved during the work on this challenging p...

Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...

We develop a systematic way to determine an effective nuclear charge ZD R such that the Hartree– Fock results will be significantly closer to the exact energies by utilizing the analytically known large-D limit energies. This method yields an expansion for the effective nuclear charge in powers of (1/D), which we have evaluated to the first order. This first order approximation to the desired e...