A Self-Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept

2010 ◽  
Vol 84 (3) ◽  
pp. 145-158 ◽  
Author(s):  
H. P. Figeys ◽  
P. Geerlings ◽  
C. van Alsenoy
Keyword(s):  
Molecular Orbital ◽  
Valence State ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Neglect Of Differential Overlap ◽  
Atomic Valence

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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