Calculating the logarithmic mean excitation energy from the Shannon information entropy of the electronic charge density

1998 ◽  
Vol 57 (6) ◽  
pp. 4512-4517 ◽  
Author(s):  
Minhhuy Hồ ◽  
Donald F. Weaver ◽  
Vedene H. Smith ◽  
Robin P. Sagar ◽  
Rodolfo O. Esquivel
Keyword(s):  
Excitation Energy ◽  
Charge Density ◽  
Information Entropy ◽  
Shannon Information ◽  
Electronic Charge ◽  
Logarithmic Mean ◽  
Electronic Charge Density ◽  
Mean Excitation Energy ◽  
Shannon Information Entropy

scholarly journals Global Seismic Nowcasting With Shannon Information Entropy

2019 ◽  
Vol 6 (1) ◽  
pp. 191-197 ◽  
Author(s):  
John B. Rundle ◽  
Alexis Giguere ◽  
Donald L. Turcotte ◽  
James P. Crutchfield ◽  
Andrea Donnellan
Keyword(s):  
Information Entropy ◽  
Shannon Information ◽  
Shannon Information Entropy

Electronic charge density and bonding in two NiAs‐type solids: TiS and VS

1982 ◽  
Vol 76 (8) ◽  
pp. 4080-4088 ◽  
Author(s):  
Jan Nakahara ◽  
Hugo Franzen ◽  
David K. Misemer
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Nias Type

The effect of electron-pair donor solvents on methylene reactivity

1987 ◽  
Vol 65 (12) ◽  
pp. 2774-2778 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch ◽  
Antonio Oliva ◽  
Juan Bertrán
Keyword(s):  
Water Molecule ◽  
Charge Density ◽  
Electron Pair ◽  
Reaction Coordinate ◽  
Basis Set ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Donor Solvent ◽  
Solvation Parameters ◽  
Split Valence

The effect of electron pair donor solvents on methylene reactivity has been theoretically studied by means of abinitio methods, using the split valence 3-21G basis set. The calculations have been done on the well-known methylene addition to ethylene, taking one water molecule in order to represent the donor solvent. We have shown that the process takes place via the formation of a reversible complex between water and methylene, the formation of this complex permitting to explain the experimentally observed decrease of methylene's electrophilicity. The analysis of the variation of the electronic charge density and of the solvation parameters along the reaction coordinate have also allowed to interpret the reaction in terms of the transfer of an electrophile (methylene) from a nucleophile (water) to another nucleophile (ethylene).

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