CNDO/S-based quantum-chemical calculations of excited states of MgO clusters

1996 ◽  
Vol 63 (1) ◽  
pp. 57-61 ◽  
Author(s):  
I. V. Filatov ◽  
V. A. Kuz'mitskii
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical

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.

Low-energy excited states of divanadium: a matrix isolation and MRCI study

2016 ◽  
Vol 18 (21) ◽  
pp. 14667-14677 ◽  
Author(s):  
Olaf Hübner ◽  
Hans-Jörg Himmel
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Electronic States ◽  
Low Energy ◽  
Excited Electronic States ◽  
Complete Active Space ◽  
Self Consistent

The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals).

Electronically excited states of membrane fluorescent probe 4-dimethylaminochalcone. Results of quantum chemical calculations

2011 ◽  
Vol 13 (20) ◽  
pp. 9518 ◽  
Author(s):  
Alexey N. Romanov ◽  
Samvel K. Gularyan ◽  
Boris M. Polyak ◽  
Ruslan A. Sakovich ◽  
Gennady. E. Dobretsov ◽  
...  
Keyword(s):  
Fluorescent Probe ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Electronically Excited States ◽  
Electronically Excited
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