Formulation and numerical approach to molecular systems by the Green function method without Born-Oppenheimer approximation II: Nucleus-electron correlation

2004 ◽  
Vol 100 (6) ◽  
pp. 918-926
Author(s):  
T. Ito ◽  
T. Yoshimoto ◽  
Y. Ohta ◽  
H. Kawabe ◽  
H. Nagao ◽  
...  
Keyword(s):  
Green Function ◽  
Electron Correlation ◽  
Function Method ◽  
Numerical Approach ◽  
Green Function Method ◽  
Molecular Systems ◽  
Oppenheimer Approximation ◽  
The Green Function

The Green function method for the two-surface problem

1970 ◽  
Vol 8 (13) ◽  
pp. 1069-1071 ◽  
Author(s):  
F. Flores ◽  
F. Garcia-Moliner ◽  
J. Rubio
Keyword(s):  
Green Function ◽  
Function Method ◽  
Green Function Method ◽  
The Green Function

A MODEL FOR THE MUTUAL INFLUENCE OF CHEMISORPTION AND MULTILAYER SEGREGATION

1996 ◽  
Vol 03 (02) ◽  
pp. 1253-1257 ◽  
Author(s):  
HUI ZHANG ◽  
SHULIN CONG
Keyword(s):  
Green Function ◽  
Function Method ◽  
Surface Segregation ◽  
Mutual Influence ◽  
Potential Approximation ◽  
Green Function Method ◽  
Self Consistent ◽  
The Green Function ◽  
The Many ◽  
Chemisorption Energy

The Green function method and the chemisorption theory of Einstein and Schrieffer are used to calculate the chemisorption energies of O and CO on the multilayer segregated Ni-Cu disordered binary alloy within the many-coupled self-consistent coherent potential approximation. In general cases, the chemisorption-induced surface segregation can change the surface component and the chemisorption property to varying degrees. When the mutual influence of chemisorption and multilayer segregation is considered, the changes appear slightly mild. The chemisorption energy for O/Ni-Cu (CO/Ni-Cu) depends sensitively on O(CO) coverage θ, and decreases with increasing θ.

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