Electron correlation effects in Fe are analysed using a first-principles linear combination of atomic orbitals scheme. In our approach, we first use a local orbital density functional solution to introduce a Hubbard Hamiltonian without fitting parameters. In a second step, we introduce a many-body solution to this Hamiltonian using a dynamical mean-field approximation. Our analysis shows that m...

topological analysis has been performed on the total electron density of the two forms of ozonemolecule,c2v and d3h ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. while these concepts have been completely discussed usingclassical models the emphasize in this work is based on quantum theory of atoms in molecules(qtaim). because the d3...

We study quasi-bound states of two electrons that arise in two-dimensional materials with a Mexican-hat dispersion (MHD) at an energy above its central maximum. The width the resonance local density created by pairs is determined hybridization atomic orbitals, due to which MHD formed. mechanism state formation fact effective reduced mass near top negative. An unusual feature can vanish and then...

Abstract An algorithm for diagnosing the electron density and temperature of helium plasma at atmospheric pressure has been developed based on a revised collisional-radiative (CR) model. Atomic collision processes are included, part atomic data in conventional CR model updated to expand its valid pressure. The uses eight emission lines visible-wavelength range as inputs determine density, tempe...

Topological analysis has been performed on the total electron density of the two forms of Ozonemolecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. While these concepts have been completely discussed usingclassical models the emphasize in this work is based on Quantum Theory of Atoms in Molecules(QTAIM). Because the D3...

interprets electron density maps to determine the atomic structures of proteins through X-ray crystallography. Electron density maps are traditionally interpreted by visually fitting atoms into density patterns. This manual process can be time-consuming and error prone, even for expert crystallographers. Noise in the data and limited resolution make map interpretation challenging. To automate t...

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density-functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum-space properties, starting excl...

ELNES originates from electron transition from core orbital to conduction band, and the electron transition follows electron dipole transition. Thus, ELNES profile reflects the partial density of state of selected elements in the conduction band. By combining the aberration corrected STEM, electronic structure analysis with atomic resolution is possible. Thus, the EELS have been extensively obs...

Ion molecules with general chemical formula as [Li(H2O)] (n=1,2,3), have been chosen as model species toinvestigate the chemical properties of hydrated lithium cations. The RHF(SCVS)/UGBS level of calculationhas been used for obtaining equilibrium geometries and Rho(r) functions (electron density distributions). By theaid of fundamental physical theorems implemented in Quantum Theory of Atoms i...

to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...