Electrostatic potential at the nucleus in atomic ions and relation to chemical potential

1984 ◽  
Vol 80 (8) ◽  
pp. 3714-3719 ◽  
Author(s):  
S. H. Hill ◽  
P. J. Grout ◽  
N. H. March
Keyword(s):  
Electrostatic Potential ◽  
Chemical Potential ◽  
Atomic Ions

On the chemical potential of atomic ions

1984 ◽  
Vol 101 (1) ◽  
pp. 20-22 ◽  
Author(s):  
L.C. Balbás ◽  
J.A. Alonso ◽  
L.M. Del Rio
Keyword(s):  
Chemical Potential ◽  
Atomic Ions

scholarly journals Two-extremum electrostatic potential of metal-lattice plasma and the work function of an electron

2015 ◽  
Vol 33 (2) ◽  
pp. 430-444 ◽  
Author(s):  
S.A. Surma ◽  
J. Brona ◽  
A. Ciszewski
Keyword(s):  
Work Function ◽  
Electrostatic Potential ◽  
Fermi Energy ◽  
Free Electron ◽  
Chemical Potential ◽  
Electron Work Function ◽  
Crystalline Lattice ◽  
Phase System ◽  
Free Electron Density ◽  
Metal Lattice

AbstractMetal-lattice plasma is treated as a neutral two-component two-phase system of 2D surface and 3D bulk. Free electron density and bulk chemical potential are used as intensive parameters of the system with the phase boundary position determined in the crystalline lattice. A semiempirical expression for the electron screened electrostatic potential is constructed using the lattice-plasma polarization concept. It comprises an image term and three repulsion/attraction terms of second and fourth orders. The novel curve has two extremes and agrees with certain theoretical forms of potential. A practical formula for the electron work function of metals and a simplified schema of electronic structure at the metal/vacuum interface are proposed. This yields 10.44 eV for the Fermi energy of free electron gas; -5.817 eV for the Fermi energy level; 4.509 eV for the average work function of bcc tungsten. Selected data are also given for fcc Cu and hcp Re. For harmonic frequencies ~ 10E16 per s of the self-excited metal-lattice plasma, energy gaps of 14.54 and 8.02 eV are found, which correspond to the bulk and surface plasmons, respectively. Further extension of this thermodynamics and metal-lattice theory based approach may contribute to a better understanding of theoretical models which are employed in chemical physics, catalysis and materials science of nanostructures.

scholarly journals Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models

2011 ◽  
Vol 116 (1) ◽  
pp. 490-504 ◽  
Author(s):  
Toon Verstraelen ◽  
Sergey V. Sukhomlinov ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier ◽  
Konstantin S. Smirnov
Keyword(s):  
Charge Distribution ◽  
Electrostatic Potential ◽  
Chemical Potential

Theoretical Investigation of Formation of (n-n+)-Junction in Ion-Implanted Crystalline Matrix

2005 ◽  
Vol 864 ◽  
Author(s):  
R. Peleshchak ◽  
O. Kuzyk ◽  
H. Khlyap
Keyword(s):  
Electrostatic Potential ◽  
Chemical Potential ◽  
Theoretical Calculations ◽  
Schroedinger Equation ◽  
Electrostatic Potential Distribution ◽  
The Poisson Equation ◽  
Current Voltage ◽  
Consistent Solution ◽  
Current Voltage Characteristics ◽  
Crystalline Matrix

AbstractThe paper reports results of theoretical calculations of the redistribution of electrons and electrostatic potential in the implanted crystalline matrix (100)-GaAs+Si(Ar) due to electrondeformation effects. The model requires a self-consistent solution of the set of following equations: 1)the time-independent Schroedinger equation; 2) the equation of mechanical equilibrium: 3) the Poisson equation for determining electrostatic potential distribution; 4) the equation for calculation of the electron concentration, and 5) the equation for the chemical potential calculation in the implanted system. The most important result is: it is shown that in the elastic region of the implanted matrix n-n+-junction is formed. Current-voltage characteristics of the junction are numerically simulated.

scholarly journals Quantum Chaos in Multicharged Ions and Statistical Approach to the Calculation of Electron - Ion Resonant Radiative Recombination

1999 ◽  
Vol 52 (3) ◽  
pp. 443 ◽  
Author(s):  
G. F. Gribakin ◽  
A. A. Gribakina ◽  
V. V. Flambaum
Keyword(s):  
Quantum Chaos ◽  
Radiative Recombination ◽  
Statistical Approach ◽  
Chemical Potential ◽  
Open Shell ◽  
Canonical Distribution ◽  
Atomic Ions ◽  
Occupation Numbers ◽  
Low Energy Electrons ◽  
High Level

We show that the spectrum and eigenstates of open-shell multicharged atomic ions near the ionisation threshold are chaotic, as a result of extremely high level densities of multiply excited electron states (103 eV–1 in Au24+) and strong configuration mixing. This complexity enables one to use statistical methods to analyse the system. We examine the dependence of the orbital occupation numbers and single-particle energies on the excitation energy of the system, and show that the occupation numbers are described by the Fermi–Dirac distribution, and the temperature and chemical potential can be introduced. The Fermi–Dirac temperature is close to the temperature defined through the canonical distribution. Using a statistical approach we estimate the contribution of multielectron resonant states to the radiative capture of low-energy electrons by Au25+ and demonstrate that this mechanism fully accounts for the 102 times enhancement of the recombination over the direct radiative recombination, in agreement with recent experimental observations.

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

2016 ◽  
Vol 18 (36) ◽  
pp. 25721-25734 ◽  
Author(s):  
Carlos Cárdenas ◽  
Farnaz Heidar-Zadeh ◽  
Paul W. Ayers
Keyword(s):  
Chemical Potential ◽  
Reference Data ◽  
Ionization Potentials ◽  
Chemical Hardness ◽  
Electron Affinities ◽  
Atomic Ions ◽  
Isoelectronic Series ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities.

scholarly journals Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)

2017 ◽  
Vol 16 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Mohammad Firoz Khan ◽  
Ridwan Bin Rashid ◽  
Md Aslam Hossain ◽  
Mohammad A Rashid
Keyword(s):  
Free Energy ◽  
Dipole Moment ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Chemical Potential ◽  
Solvation Free Energy ◽  
Molecular Properties ◽  
Mulliken Charge ◽  
Chemical Hardness ◽  
Electrophilicity Index

Ab initio calculations were carried out to studysolvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of betulin. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in six solvent systems namely water, dimethyl sulfoxide (DMSO), acetonitrile, n-octanol, chloroform and carbontetrachloride. The solvation free energy of betulin increases with decreasing polarity of the solvent. No systematic trend of hyperpolarizability with solvent polarity is found. Molecular electrostatic potential (MESP) and Mulliken population analysis (MPA) reveal that the most possible sites for nucleophilic attack are C30, H76 and H77 and electrophilic attack are O1 and O2 among the atoms in betulin. However, the dipole moment, polarizability, chemical potential, electronegativity and electrophilicity index of betulin increase on going from non-polar to polar solvents. Chemical hardness was also increased with decreasing polarity of the solvent and opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of betulin in different solvent systems.Dhaka Univ. J. Pharm. Sci. 16(1): 1-9, 2017 (June)

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