Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential v ext(~r) for varying strength of αVee(0 ≤ α ≤ 1) where α is the strength parameter and Vee is electron-electron interaction. Using this potential we explicitly calculate the energy of their positive ion and show that the ionization-potential of these systems remains unchanged with respect t...

In this study, high energy energy derivatives of TEX with different carbon-containing fullerenes at different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat cap...

To investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes B16N16 was optimized with hybrid density functional theory (B3LYP) using the EPR-II basis set, then Cu, Cu+, Cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

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 study the equilibrium states for an energy functional with a parametric force field on a region of a surface. consideration of free equilibrium states is based on lyusternik - schnirelman's and skrypnik's variational methods. consideration of equilibrium states under a constraint of geometrical character is based on an analog of skrypnik's method, described in cite{vyr3}. in local coordinate...

We studied the adsorption of tris(8-hydroxyquinoline)aluminum (Alq3) molecules on cobalt surfaces using density functional theory with the generalized gradient approximation. The van der Waals interaction between Alq3 molecules and cobalt surfaces was included by the dispersion correction. Magnetization of Alq3 molecules, adsorption energies, and bonding energies were obtained for smooth and de...

The stacking mechanism of the 1H-4H proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. For quantitative description of this process by means of the quamtumchemicalmethod density functional theory (DFT) the activation energy (

The adsorption and dissociation of dioxygen on the Ir~111! surface have been studied using periodic self-consistent density functional theory ~DFT-GGA! calculations. Three di-s-type chemisorbed molecular precursors are identified: One is located over bridge sites and has a binding energy of 21.3 eV and a bond length of 1.4 Å; the other two are located over threefold hollows and have similar bin...

Femtosecond ~fs! dynamics of reactions of cyclic ethers, symmetric and asymmetric structures, are reported. The diradical intermediates and their b-cleavages, which involve simultaneous C-C, C-H s-bond breakage and C-O, C-C p-bond formation, are observed and studied by fs-resolved mass spectrometry. To compare with experiments, we present density functional theory calculations of the potential ...