Modified Hartree-Fock Relationship to Calculate the Effective Energy of Atomic Sub-shells in Transition Elements (original) (raw)
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General Theory of electronic configuration of atoms
IOSR Journal of Applied Chemistry, 2014
The "General Theory of electronic configuration of atoms" is an original study introduced by the author in chemistry in 2004. In this paper, the author developed a new method to write the electronic configuration for any atom, regardless of whether it actually exists or not in nature. This new method is based on Quantum theory and on three new and original formulae introduced and developed by the author. This method can be used to gather information about any atom's properties: its period, its group, its peripheral number of electrons and its theoretical electronic peripheral configuration. The main advantage of this method is that one can immediately knows the information about an atom, by a simple hand calculation without the need of software. Even if the atomic number is huge (as Z=123453). This method can be used in general chemistry courses and it is an extremely efficient method used for teaching and in the exam. So any atomic number can be developed and we can find its electronic configuration regardless of whether it actually exists or not in nature.-The traditional method of writing an electronic configuration is like this ⏞ ⏞ ⏞ ⏞ ⏞ ⏞ Until finding the peripheral electronic configuration. So the new method developed in this paper is mainly works on the peripheral electronic configuration without passing through the traditional method. It gives us directly the peripheral electronic configuration, for example ⏞. In this way we have eliminated a very long process of calculation. This is a big advantage for the proposed method ahead the traditional one. The main goal of introducing this paper is to reduce the calculation of obtaining the main information about an atom for example its period, group, number of electrons in the peripheral configuration and finding its peripheral electronic configuration as fast as possible even if the atom doesn't exist in reality. This paper doesn't explain the relativistic effects, because it is not the main goal of the proposed theory. We can still obtain the information about any atom without considering the relativistic effects.
A Relationship between the Sizes and Energies of Atomic Orbitals
Canadian Journal of Chemistry, 1975
An approximate relationship of the form[Formula: see text]where [Formula: see text] is the mean potential acting upon and V the mean volume of an electron in a closed shell of an atom has previously been proposed. This concept of a simple relationship between the sizes and energies of atomic orbitals which is predicted by simple quantum mechanical arguments has been further examined in this present work. The potential energy for a series of two electron atoms and ions has been replaced by the total electronic energy as these two quantities are simply connected by the virial theorem. For polyelectronic atoms, a quantity per electron pair which sums to the total electronic energy has been used. The volume of the ith atomic orbital[Formula: see text]has been calculated from its size as previously defined in terms of the spherical quadratic operator evaluated at the orbital centroid of charge. A relationship of the above form between the sizes and energies of atomic orbitals holds well ...
Introduction to Atomic Physics
Iterative International Publishers, 2022
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In this research we studied some atomic properties of the like ions of the He-atom in the closed shells by using Hartree-Fock(HF)wave function,In this research we calculated(i)non-relativistic energy (Hartree-Fock energy E) for the(, O 6+ ,and F 7+ and we found the correlation energy of the-44.73664 Hartree , O 6+-ion-59.11233 Hartree and for the F 7+-ion-75.486 Hartree) and we compared these results with some experimental results. we found large agreement .(ii)Nuclear Magnetic Shielding Constant was found ((dia for N 5+ =1.187X10-4 ,O 6+ =1.365X10-4 and for F 7+ = 1.542X10-4),and (iii) we examined the influence of the atomic number on some atomic properties where Z=7 for Z=8 for O 6+-ion and Z=9 for F 7+ .
Bulletin of the American Mathematical Society, 1990
We announce a proof of an asymptotic formula for the groundstate energy of a large atom. The early work of Thomas-Fermi, Hartree-Fock, Dirac, and Scott predicted that for an atomic number Z , the energy is E(Z) « -c Q Z 7^ + c { Z 2 -c 2 Z 513 for known c 0 , c x , and c 2 (see [5]). Schwinger [7] observed an additional effect and set down the modified formula E(Z) « -c Q Z ' +c x Z -•yC 2 Z 5/3 . Our proof shows that Schwinger's formula is correct.
Light-Matter Interaction
In this appendix we present the most recent accepted values for the fundamental constants used in this volume. All of these can be obtained from a web site maintained by the National Institute for Standards and Technology (NIST). At the writing of this text, the web address is http://physics.nist.gov/cuu/Constants/. Recently, Gabrielse et al. 1 reported a new value for α −1 = 137.035 999 710(96).
Analysis of electron interaction and atomic shell structure in terms of local potentials
The Journal of Chemical Physics, 1994
The Kahn-Sham potential u, of an N-electron system and the potential ueff of the Euler-Lagrange equation for the square root of the electron density are expressed as the sum of the external potential plus potentials related to the electronic structure, such as the potential of the electron Coulomb repulsion, including the Hartree potential and the screening due to exchange and correlation, a potential representing the effect of Fermi-Dirac statistics and Coulomb correlation on the kinetic functional, and additional potentials representing "response" effects on these potentials. For atoms several of these potentials have distinct atomic shell structure: One of them has peaks between the shells, while two others are step functions. In one of those step functions the steps represent characteristic shell energies. Examples of the potentials extracted from the optimized potential model (OPM) are presented for Kr and Cd. Correlation potentials, obtained by subtracting the exchange potential of the OPM from (nearly) exact Kohn-Sham potentials, are discussed for Be and Ne.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2008
A comprehensive and consistent set of formulas is given for calculating the effective atomic number and electron density for all types of materials and for all photon energies greater than 1 keV. The formulas are derived from first principles using photon interaction cross sections of the constituent atoms. The theory is illustrated by calculations and experiments for molecules of medical and biological interest, glasses for radiation shielding, alloys, minerals and liquids.