Excited electronic states of transition-metal dimers and the VBCI model: an overview

2001 ◽  
Vol 219-221 ◽  
pp. 1075-1112 ◽  
Author(s):  
F Tuczek
Keyword(s):  
Transition Metal ◽  
Electronic States ◽  
Excited Electronic States

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.

Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6

2019 ◽  
Vol 21 (13) ◽  
pp. 7090-7097 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Filip Pawłowski ◽  
Joseph Vincent Ortiz ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Electronic States ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Solvated Electron ◽  
Excited Electronic States

Ground and excited electronic states of V(NH3)0,±6 complexes, investigated with ab initio electronic structure theory, consist of a V(NH3)62+ core with up to three electrons distributed over its periphery.

Reactions of ions in excited electronic states: (CO+⋅) *+CO→C2O+⋅+CO

1975 ◽  
Vol 63 (8) ◽  
pp. 3656-3660 ◽  
Author(s):  
Michael T. Bowers ◽  
Marian Chau ◽  
Paul R. Kemper
Keyword(s):  
Electronic States ◽  
Excited Electronic States
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