Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states

2019 ◽  
Vol 21 (48) ◽  
pp. 26324-26332 ◽  
Author(s):  
Emily E. Claveau ◽  
Evangelos Miliordos
Keyword(s):  
Quantum Chemical Calculations ◽  
High Spin ◽  
Quantum Chemical ◽  
Electronic States ◽  
Radical Mechanism ◽  
Excited Electronic States ◽  
High Level

Our high-level calculations show that high-spin NbO electronic states facilitate the methane to methanol transformation via a very efficient radical mechanism, as opposed to the [2+2] mechanism observed for the rest of the low-lying states.

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).

Ab initio investigation of the ground and excited states of RuO+,0,− and their reaction with water

2020 ◽  
Vol 22 (28) ◽  
pp. 16072-16079 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Nuno M. S. Almeida ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Electronic States ◽  
Reaction With Water ◽  
High Level

High-level quantum chemical calculations reveal the electronic structure of low-lying electronic states of RuO0,±, and that the anion can activate the OH bond of water more readily.

Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO

2020 ◽  
Vol 22 (12) ◽  
pp. 6606-6618 ◽  
Author(s):  
Benjamin A. Jackson ◽  
Evangelos Miliordos
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Electronic States ◽  
Weak Field ◽  
Radical Mechanism ◽  
Spin States ◽  
Excited Electronic States ◽  
Early Transition Metal ◽  
High Spin States

We perform multireference calculations on the ZrO + CH4 reaction for ground and excited electronic states. Weak-field ligands are shown to stabilize the high spin states of ZrO with oxyl character, which facilitate the reaction via a radical mechanism.

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