8 Energy decomposition analysis in the context of quantitative molecular orbital theory

2021 ◽  
pp. 199-212
Author(s):  
Trevor A. Hamlin ◽  
Pascal Vermeeren ◽  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Molecular Orbital ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Molecular Orbital Theory ◽  
Energy Decomposition ◽  
Orbital Theory

scholarly journals Nature of the Ru−NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis

ChemistryOpen ◽  
2017 ◽  
Vol 6 (3) ◽  
pp. 410-416 ◽  
Author(s):  
Renato P. Orenha ◽  
Marcus V. J. Rocha ◽  
Jordi Poater ◽  
Sérgio E. Galembeck ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Molecular Orbital ◽  
Decomposition Analysis ◽  
Coordination Bond ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition

scholarly journals Nature and strength of chalcogen–π bonds

2018 ◽  
Vol 20 (43) ◽  
pp. 27592-27599 ◽  
Author(s):  
Marco Bortoli ◽  
Shah Masood Ahmad ◽  
Trevor A. Hamlin ◽  
F. Matthias Bickelhaupt ◽  
Laura Orian
Keyword(s):  
Molecular Orbital ◽  
Model Systems ◽  
Bonding Mechanism ◽  
Molecular Orbital Theory ◽  
Energy Decomposition ◽  
Orbital Theory ◽  
Decomposition Scheme

We have analyzed the chalcogen–π bonding mechanism in a systematic series of model systems through Kohn–Sham molecular orbital theory and a quantitative energy decomposition scheme.

Sign in / Sign up

Export Citation Format

Share Document