scholarly journals Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules

2019 ◽  
Vol 123 (43) ◽  
pp. 9420-9428 ◽  
Author(s):  
Giovanni Macetti ◽  
Alessandro Genoni
Keyword(s):  
Quantum Mechanics ◽  
Molecular Orbital ◽  
Quantum Mechanical ◽  
Orbital Method ◽  
Molecular Orbital Method

The correspondence between the resonance and molecular orbital theories

1952 ◽  
Vol 214 (1119) ◽  
pp. 482-493 ◽  
Keyword(s):  
Organic Chemistry ◽  
Molecular Orbital ◽  
Valence Bond ◽  
Quantum Mechanical ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Resonance Theory ◽  
Bond Method ◽  
Additional Assumptions

The resonance theory of organic chemistry is critically examined from a theoretical view­point. It is stressed that this theory is not rigorously founded on the quantum-mechanical valence bond method, but involves additional assumptions which cannot be defended. The practical success of the resonance theory must therefore be explained in some other way. It is here shown that a remarkable correspondence exists between the resonance theory and the molecular orbital method; and it is suggested that the resonance theory owes its success more to this correspondence than to the validity of its own premises.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
Sign in / Sign up

Export Citation Format

Share Document