scholarly journals Negative ion photoelectron spectroscopy of P2N3−: electron affinity and electronic structures of P2N3˙

2016 ◽  
Vol 7 (7) ◽  
pp. 4667-4675 ◽  
Author(s):  
Gao-Lei Hou ◽  
Bo Chen ◽  
Wesley J. Transue ◽  
David A. Hrovat ◽  
Christopher C. Cummins ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electron Affinity ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Negative Ion ◽  
Aromatic Molecule ◽  
High Level ◽  
Structure Calculations

The newly synthesized P2N3−, a planar all-inorganic aromatic molecule is investigated by negative ion photoelectron spectroscopy and high-level ab initio electronic structure calculations.

Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations

2012 ◽  
Vol 41 (13) ◽  
pp. 3675 ◽  
Author(s):  
Tim J. Brunker ◽  
Branka Kovač ◽  
Konrad Kowalski ◽  
Walther Polit ◽  
Rainer F. Winter ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Structure Calculations

Ground and Excited Electronic Structures of Metal Encapsulated Nanocages: The Cases of Endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K, Rb)

2021 ◽  
Author(s):  
Isuru R. Ariyarathna
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

High-level electronic structure calculations were performed to analyze ground and excited states of neutral and cationic endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K,...

Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculations

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2513-2521 ◽  
Author(s):  
Daniel S. Lambrecht ◽  
Laura McCaslin ◽  
Sotiris S. Xantheas ◽  
Evgeny Epifanovsky ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations ◽  
Sulphate Water
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