Bonding of Atomic S to Pt(111) from ab Initio Explicitly Correlated Cluster Model Wave Functions

1997 ◽  
Vol 101 (50) ◽  
pp. 9732-9737 ◽  
Author(s):  
F. Illas ◽  
J. M. Ricart ◽  
A. Clotet
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Wave Functions ◽  
Model Wave ◽  
Explicitly Correlated

The analysis of the chemisorption bond from uncorrelated and correlated cluster model wave functions

1994 ◽  
Vol 100 (3) ◽  
pp. 1988-1994 ◽  
Author(s):  
J. M. Ricart ◽  
A. Clotet ◽  
F. Illas ◽  
J. Rubio
Keyword(s):  
Cluster Model ◽  
Wave Functions ◽  
Model Wave ◽  
Chemisorption Bond

Shell and cluster model wave functions and the (p, pd) reaction

1965 ◽  
Vol 85 (4) ◽  
pp. 659-671 ◽  
Author(s):  
Daphne F Jackson ◽  
L R B Elton
Keyword(s):  
Cluster Model ◽  
Wave Functions ◽  
Model Wave

An ab initio MO study of conformation structure of nicotinamide and its derivatives

1983 ◽  
Vol 48 (7) ◽  
pp. 1842-1853 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Wave Functions ◽  
Semiempirical Calculations ◽  
Rigid Rotor ◽  
Qualitative Similarity ◽  
Ab Initio Mo ◽  
Experimental Findings

Conformation of nicotinamide (I), 3-carbamoylpyridinium (IIa), 1-methyl-3-carbamoylpyridinium (IIb), and 1-methyl-1,4-dihydronicotinamide (IIIa) has been studied in the rigid rotor approximation on the basis of non-empirical STO-3G wave functions. The rotation barriers decrease in the order: IIIa > I ~ IIb > IIa. When confronted with semiempirical calculations, the conformation curves of molecular energy show a better qualitative similarity to the EHT than to NDDO and particularly to CNDO/2 curves. Relation of the calculated characteristics to experimental findings is discussed.

The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions

1993 ◽  
Vol 177 (1) ◽  
pp. 61-67 ◽  
Author(s):  
A. Clotet ◽  
J.M. Ricart ◽  
J. Rubio ◽  
F. Illas
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Valence Bond
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