A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States

1998 ◽  
Vol 102 (48) ◽  
pp. 9944-9948 ◽  
Author(s):  
P. K. Chattaraj ◽  
A. Poddar
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Electronic States ◽  
Functional Treatment ◽  
Excited Electronic States

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.

Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells

2020 ◽  
Vol 22 (39) ◽  
pp. 22426-22435 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
Electronic States ◽  
Excited Electronic States ◽  
Valence Electrons ◽  
The Stability

The stability of calcium water complexes is investigated quantum mechanically. Ground and excited electronic states are studied for hexa-, octa-, and octakaideca-coordinated complexes, where calcium valence electrons move to outer diffuse orbitals.

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