New method for the derivation of net atomic charges from the electrostatic potential

1993 ◽  
Vol 14 (9) ◽  
pp. 1036-1041 ◽  
Author(s):  
Zhengwei Su
Keyword(s):  
Electrostatic Potential ◽  
New Method ◽  
Atomic Charges

scholarly journals The Electrostatic Potential of Interplanetary Grains

1980 ◽  
Vol 90 ◽  
pp. 303-308
Author(s):  
J.P.J. Lafon ◽  
P. L. Lamy ◽  
J. M. Millet
Keyword(s):  
Solar Wind ◽  
Electrostatic Potential ◽  
Plasma Sheath ◽  
New Method ◽  
Bulk Velocity

A new method is presented for calculating the electrostatic potential of cosmic grains taking into account the plasma sheath and its bulk velocity. Results for various solar wind situations are given.

scholarly journals Atomic Charges, Surface Electrostatic Potential Analysis, and Bond Order Analysis on Nitriles and Isocyanides

2021 ◽  
Author(s):  
Yanyun Zhao ◽  
Xueli Cheng
Keyword(s):  
Electrostatic Potential ◽  
Bond Order ◽  
Atomic Charges ◽  
Bond Orders ◽  
Potential Analysis ◽  
Order Analysis ◽  
Population Analyses ◽  
Full Optimization ◽  
Global And Local ◽  
Surface Electrostatic Potential

Abstract Isocyanide-nitrile rearrangement has long been a continuing and interesting topic. A series of nitriles and isocyanides with the substituents of R=-AlH2, -BeH, -BH2, -C ≡ CH, -CF3, -CH3, -Cl, -C ≡ N, -COOH, -F, -H, Li, -MgH, -Na, -NH2, -NO2, -OH, -PH2, -SH, -SiH3, -CH = CH2 were investigated systematically based on full optimization at B3LYP-D3(BJ)/def2-QZVP level, and the isomerization energies from R-C ≡ N to :C = N-R were estimated. The substituent effect and bonding characters were analyzed by surface ESP colored van der Waals surfaces in conjunction with the global and local electrostatic extrema, the population analyses in terms of Hirshfeld and ADCH atomic charges, and bond order analyses via Laplacian and fuzzy bond orders.

ChemInform Abstract: Calculation of Electrostatic Potential Maps and Atomic Charges for Large Molecules

ChemInform ◽  
2010 ◽  
Vol 24 (43) ◽  
pp. no-no
Author(s):  
G. TASI ◽  
I. PALINKO ◽  
L. NYERGES ◽  
P. FEJES ◽  
H. FOERSTER
Keyword(s):  
Electrostatic Potential ◽  
Atomic Charges ◽  
Large Molecules
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