Analytical Hartree-Fock electron densities for singly charged cations and anions

1997 ◽  
Vol 98 (2-3) ◽  
pp. 129-136 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hisashi Matsuyama
Keyword(s):  
Electron Densities ◽  
Hartree Fock ◽  
Singly Charged

scholarly journals Semiclassical perturbation Stark shifts of singly charged argon spectral lines

2019 ◽  
Vol 488 (2) ◽  
pp. 2473-2479
Author(s):  
Rafik Hamdi ◽  
Nabil Ben Nessib ◽  
Sylvie Sahal-Bréchot ◽  
Milan S Dimitrijević
Keyword(s):  
Energy Levels ◽  
Relativistic Correction ◽  
Spectral Lines ◽  
Oscillator Strengths ◽  
Perturbation Approach ◽  
Hartree Fock ◽  
Calculated Energy ◽  
Impact Approximation ◽  
Singly Charged ◽  
Experimental Values

AbstractUsing semiclassical perturbation approach in impact approximation, Stark shifts for singly charged argon (Ar ii) spectral lines have been calculated. Energy levels and oscillator strengths needed for this calculation were determined using Hartree–Fock method with relativistic correction (HFR). We compare our results with experimental values for 100 spectral lines. We also present results as a function of temperature for 161 spectral lines for collisions with electrons, protons, singly charged helium and singly charged argon. This work extends our previous one.

scholarly journals Enhanced energy loss of heavy ions passing a fully ionized hydrogen plasma

1996 ◽  
Vol 14 (4) ◽  
pp. 599-604 ◽  
Author(s):  
R. Kowalewicz ◽  
E. Boggasch ◽  
D.H.H. Hoffmann ◽  
J. Jacoby ◽  
W. Laux ◽  
...  
Keyword(s):  
Energy Loss ◽  
Heavy Ions ◽  
Electrical Discharge ◽  
Hydrogen Plasma ◽  
Hydrogen Gas ◽  
Low Energy ◽  
Stopping Power ◽  
Electron Densities ◽  
Singly Charged

Experiments are presented that demonstrate the high stopping power of fully ionized hydrogen plasma for low-energy heavy ions. A plasma with electron densities up to 7.1016 cm–3 at temperatures above 1 eV was created by an electrical discharge. In the described experiment, a stopping power of 1.08 GeV/(mg/cm2) was measured using singly charged krypton ions at 45–keV/u energy. The measured stopping power exceeds the corresponding value in cold hydrogen gas by a factor of 35. These measurements confirm the theoretical stopping power predictions close to the expected maximum in a fully ionized plasma.

Numerical Hartree–Fock energies of singly charged cations and anions with N≤54

1994 ◽  
Vol 100 (11) ◽  
pp. 8140-8144 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hiroshi Tatewaki ◽  
Ajit J. Thakkar
Keyword(s):  
Hartree Fock ◽  
Singly Charged

Influence of intermolecular interactions on multipole-refined electron densities

1999 ◽  
Vol 55 (1) ◽  
pp. 30-47 ◽  
Author(s):  
Mark A. Spackman ◽  
Patrick G. Byrom ◽  
Maria Alfredsson ◽  
Kersti Hermansson
Keyword(s):  
Intermolecular Interactions ◽  
X Ray Diffraction ◽  
Electron Densities ◽  
Weakly Bound ◽  
X Ray ◽  
Hartree Fock ◽  
Field Gradients ◽  
Second Moments ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

This work examines the effect of intermolecular interactions on molecular properties derived from simulated X-ray diffraction data. Model X-ray data are computed from a superposition of ab initio molecular electron densities in the crystal, as well as from periodic crystal Hartree–Fock electron densities, for the hydrogen-bonded systems ice VIII, formamide and urea, as well as the weakly bound acetylene. The effects of intermolecular interactions on the electron density are illustrated at both infinite and finite data resolution, and it is concluded that multipole models are capable of quantitative retrieval of the interaction density, despite the known shortcomings of the radial functions in the model. Multipole refinement reveals considerable enhancement of the molecular dipole moment for hydrogen-bonded crystals, and negligible change in molecular second moments. Electric field gradients at H nuclei are significantly reduced in magnitude upon hydrogen bonding, and this change is also faithfully represented by the rigid pseudoatom model.

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