Optical-collisional transitions in the ?dressed? atom model

1993 ◽  
Vol 36 (8) ◽  
pp. 736-740
Author(s):  
I. I. Khvalchenko
Keyword(s):  
Atom Model ◽  
Collisional Transitions

Dielectronic Recombination in the Average-Atom Model

1988 ◽  
Vol 102 ◽  
pp. 215
Author(s):  
R.M. More ◽  
G.B. Zimmerman ◽  
Z. Zinamon
Keyword(s):  
Detailed Balance ◽  
Systematic Errors ◽  
Dielectronic Recombination ◽  
Rate Equations ◽  
Strong Correlations ◽  
Dense Plasmas ◽  
Atom Model ◽  
New Feature ◽  
Average Atom Model ◽  
Attachment Process

Autoionization and dielectronic attachment are usually omitted from rate equations for the non–LTE average–atom model, causing systematic errors in predicted ionization states and electronic populations for atoms in hot dense plasmas produced by laser irradiation of solid targets. We formulate a method by which dielectronic recombination can be included in average–atom calculations without conflict with the principle of detailed balance. The essential new feature in this extended average atom model is a treatment of strong correlations of electron populations induced by the dielectronic attachment process.

DIELECTRONIC RECOMBINATION IN THE AVERAGE-ATOM MODEL

1988 ◽  
Vol 49 (C1) ◽  
pp. C1-215-C1-215
Author(s):  
R. M. MORE ◽  
G. B. ZIMMERMAN ◽  
Z. ZINAMON
Keyword(s):  
Dielectronic Recombination ◽  
Atom Model ◽  
Average Atom Model

Does the embedded atom model have predictive power?

2020 ◽  
Vol 190 (12) ◽  
pp. 1233-1260
Author(s):  
David K. Belashchenko
Keyword(s):  
Predictive Power ◽  
Atom Model ◽  
Embedded Atom

scholarly journals ProMode: a database of normal mode analyses on protein molecules with a full-atom model

2004 ◽  
Vol 20 (13) ◽  
pp. 2035-2043 ◽  
Author(s):  
H. Wako ◽  
M. Kato ◽  
S. Endo
Keyword(s):  
Normal Mode ◽  
Atom Model ◽  
Protein Molecules

scholarly journals Application of embedded atom model to the liquid metals

2008 ◽  
Vol 98 (4) ◽  
pp. 042015
Author(s):  
D K Belashchenko ◽  
B R Gelchinski
Keyword(s):  
Liquid Metals ◽  
Atom Model ◽  
Embedded Atom

scholarly journals Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study

2010 ◽  
Vol 67 (1) ◽  
pp. 63-78 ◽  
Author(s):  
Sławomir Domagała ◽  
Parthapratim Munshi ◽  
Maqsood Ahmed ◽  
Benoît Guillot ◽  
Christian Jelsch
Keyword(s):  
Comparative Study ◽  
Charge Density ◽  
Topological Analysis ◽  
Atomic Displacement ◽  
X Ray Diffraction ◽  
Experimental Database ◽  
Figures Of Merit ◽  
Atom Model ◽  
Atomic Displacement Parameters ◽  
Model Approach

The multipolar atom model, constructed by transferring the charge-density parameters from an experimental or theoretical database, is considered to be an easy replacement of the widely used independent atom model. The present study on a new crystal structure of quercetin monohydrate [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate], a plant flavonoid, determined by X-ray diffraction, demonstrates that the transferred multipolar atom model approach greatly improves several factors: the accuracy of atomic positions and the magnitudes of atomic displacement parameters, the residual electron densities and the crystallographic figures of merit. The charge-density features, topological analysis and electrostatic interaction energies obtained from the multipole models based on experimental database transfer and periodic quantum mechanical calculations are found to compare well. This quantitative and comparative study shows that in the absence of high-resolution diffraction data, the database transfer approach can be applied to the multipolar electron density features very accurately.

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