Open-Shell Self-Consistent-Field Molecular-Orbital Theory for Transition-Metal Clusters

1971 ◽  
Vol 4 (6) ◽  
pp. 1721-1733 ◽  
Author(s):  
James W. Richardson ◽  
Thomas F. Soules ◽  
David M. Vaught ◽  
Ralph R. Powell
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Metal Clusters ◽  
Open Shell ◽  
Molecular Orbital Theory ◽  
Transition Metal Clusters ◽  
Orbital Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

STRUCTURAL AND ELECTRONIC PROPERTIES OF THE DPPC MOLECULE

2006 ◽  
Vol 17 (07) ◽  
pp. 967-974 ◽  
Author(s):  
ŞAKİR ERKOÇ ◽  
FİLİZ KORKMAZ
Keyword(s):  
Electronic Properties ◽  
Molecular Orbital ◽  
Ground State ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Consistent Field ◽  
Structural And Electronic Properties ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Semi Empirical

The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.

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