Transcription of the results of quantum chemical calculations in terms of the classical notion of molecular structures: The cases of some small carbonyls in the ground and excited states

1997 ◽  
Vol 109 (1) ◽  
pp. 61-70
Author(s):  
C Medhi ◽  
S P Bhattacharyya
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Molecular Structures ◽  
Classical Notion

Ligand field effects on the ground and excited states of reactive FeO2+ species

2018 ◽  
Vol 20 (45) ◽  
pp. 28786-28795 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos D. Vogiatzis
Keyword(s):  
Iron Oxide ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Ligand Field ◽  
Reactive Iron ◽  
Field Effects ◽  
Ligand Fields

Multiconfigurational quantum chemical calculations on bare and representative ligated iron oxide dicationic species suggest that weak ligand fields promote more reactive channels, whereas strong ligand fields stabilize the less reactive iron-oxo structure.

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