Potential Functions for Silica and Zeolite Catalysts Based on ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates†

1996 ◽  
Vol 100 (26) ◽  
pp. 11043-11049 ◽  
Author(s):  
Klaus-Peter Schröder ◽  
Joachim Sauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Shell Model ◽  
Pair Potential ◽  
Ion Pair ◽  
Potential Functions ◽  
Zeolite Catalysts

Intermolecular Potential Function Including Anisotropie Terms for Ammonia/Cu2+ Based on ab-initio Calculations

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1303-1308
Author(s):  
R. T. Kroemer ◽  
Y. Michopoulos ◽  
B. M. Rode
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Pair Potential ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Transfer Effects

AbstractAn intermolecular pair potential function for Cu2+-NH3 has been derived based on ab-initio calculations with a ECP-DZV basis set. For copper the original ECP-DZV basis set was modified in order to avoid unwanted charge-transfer effects. The final potential function including anisotropic terms was constructed from a total of 679 configurations.

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