Torsional Potentials of Perfluoro-1,3-butadiene and Perfluoro-1,3,5-hexatriene:  A Comparison of ab Initio and Density Functional Results

1999 ◽  
Vol 103 (15) ◽  
pp. 2821-2827 ◽  
Author(s):  
Alfred Karpfen
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Functional Results ◽  
Torsional Potentials

NH2 inversion potential in the S0 and S1 electronic states of aniline: fit to the (ro-)vibrational data and comparison with ab initio and density functional results

2000 ◽  
Vol 327 (1-2) ◽  
pp. 45-53 ◽  
Author(s):  
Isabel López-Tocón ◽  
Raffaele Guido Della Valle ◽  
Maurizio Becucci ◽  
Emilio Castellucci ◽  
Juan Carlos Otero
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Electronic States ◽  
Functional Results

Response function study of CO photoionization: ab initio SCF and density functional results

2001 ◽  
Vol 272 (1) ◽  
pp. 15-25 ◽  
Author(s):  
M. Stener ◽  
P. Decleva ◽  
I. Cacelli ◽  
R. Moccia ◽  
R. Montuoro
Keyword(s):  
Ab Initio ◽  
Response Function ◽  
Density Functional ◽  
Functional Results ◽  
Function Study
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