Stockholders Charge Partitioning Technique. A Reliable Electron Population Analysis Scheme to Predict Intramolecular Reactivity Sequence

2003 ◽  
Vol 107 (48) ◽  
pp. 10428-10434 ◽  
Author(s):  
Ram Kinkar Roy
Keyword(s):  
Population Analysis ◽  
Electron Population ◽  
Analysis Scheme ◽  
Charge Partitioning ◽  
Partitioning Technique

Electron Population Analysis by Full-Potential X-Ray Absorption Simulations

1999 ◽  
Vol 82 (11) ◽  
pp. 2398-2401 ◽  
Author(s):  
Yves Joly ◽  
Delphine Cabaret ◽  
Hubert Renevier ◽  
Calogero R. Natoli
Keyword(s):  
Population Analysis ◽  
Full Potential ◽  
Electron Population ◽  
X Ray ◽  
X Ray Absorption

Beschreibung der Richtung des elektrischen Dipolmomentvektors 14 durch Slater-Orbitalexponenten, / The Direction of the Electric Dipole Moment Vector μ⃗ as Inferred from Slater Orbital Exponents

1975 ◽  
Vol 30 (7-8) ◽  
pp. 550-553
Author(s):  
Paul Machmer
Keyword(s):  
Dipole Moment ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Population Analysis ◽  
Electron Population ◽  
Slater Orbital ◽  
Moment Vector ◽  
Molecular Ground State ◽  
Heteronuclear Molecules ◽  
Orbital Exponents

By means of Slater orbital exponents it is possible to differentiate between the positive and the negative end of the permanent electric dipole of diatomic heteronuclear molecules. Thus Slater orbital exponents hold a clue to the direction of the electric dipole moment vector μ⃗ of the molecular ground state. A comparison with electron population analysis is made.

scholarly journals Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47771-47801 ◽  
Author(s):  
Thomas A. Manz ◽  
Nidia Gabaldon Limas
Keyword(s):  
Population Analysis ◽  
Analysis Method ◽  
Charge Partitioning

We introduce a new atomic population analysis method that performs exceptionally well across an extremely broad range of periodic and non-periodic material types.

scholarly journals Electron Population Analysis and Localization in Simple Molecules and Boron Compounds.

1988 ◽  
Vol 42a ◽  
pp. 530-538 ◽  
Author(s):  
Durward W. J. Cruickshank ◽  
Alexander Chablo ◽  
Miriam Eisenstein ◽  
Paula L. Reidy ◽  
Leiv K. Sydnes ◽  
...  
Keyword(s):  
Population Analysis ◽  
Boron Compounds ◽  
Electron Population ◽  
Simple Molecules

Studying the Electron Population Effects on Magnetron Oscillation via Particle-In-Cell Simulation

2021 ◽  
Author(s):  
Andong Yue
Keyword(s):  
Population Analysis ◽  
Simulation Models ◽  
Electron Injection ◽  
Clear Correlation ◽  
Electron Motion ◽  
Electron Population ◽  
Particle In Cell ◽  
Cell Simulation ◽  
The Stability ◽  
Data Analytic

This research examines magnetron physics via the Particle-In-Cell simulations of two magnetron models, the 2D Rising Sun magnetron model and the 3D L3Harris CWM-75kW magnetron model, by using new data analytic schemes. Two data analytic schemes are presented, the electron population analysis and the breadth ratio analysis; these schemes reveal insights into the magnetron physics that are not readily accessible otherwise. Both magnetron models were simulated a) without priming, b) with RF priming, and c) with modulated electron injection. The research found that the 2D Rising Sun magnetron model is sensitive to RF priming; a 50 ns RF priming at less than 1% of the magnetron operating power resulted in a dramatically faster oscillation startup (100 ns with RF priming vs. 350 ns. without). Modulated electron injection led to a fast oscillation startup (80 ns); however, analyses show the oscillation frequency was not stable with the current simulation setup. At the current stage, the model for the L3Harris CWM-75kW does not start oscillation without priming. Oscillations were reached with both RF priming and modulated electron injection in about 160 ns. Analyses based on the results from both simulation models suggest that the electron population became more cycloidal leading to oscillation startup. Although this increased cycloidal motion of the electron population before oscillation did not directly lead to net motion of the electron population toward the anode, a clear correlation was found between the increased electron cycloidal motion and expansion of the electron hub towards the anode. Net electron motion towards the anode does not occur until the electron hub reaches the anode and the device begins to oscillate. A strong correlation was also found between the stability of the oscillation and stability of the net electron motion in the radial direction.

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