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,...

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.

Ground and excited states analysis of alkali metal ethylenediamine and crown ether complexes

2021 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Crown Ether ◽  
Excited States ◽  
Electronic Structure Calculations ◽  
Excitation Energies ◽  
Crown Ether Complexes ◽  
High Level ◽  
Structure Calculations ◽  
Sodium And Potassium ◽  
Optimized Geometries

High-level electronic structure calculations are carried out to obtain optimized geometries and excitation energies of neutral lithium, sodium, and potassium complexes with two ethylenediamine and one or two crown ether...

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

Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations

2007 ◽  
Vol 46 (23) ◽  
pp. 10016-10021 ◽  
Author(s):  
David A. Dixon ◽  
Tsang-Hsiu Wang ◽  
Daniel J. Grant ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

2013 ◽  
Vol 34 (26) ◽  
pp. 2293-2309 ◽  
Author(s):  
Evgeny Epifanovsky ◽  
Michael Wormit ◽  
Tomasz Kuś ◽  
Arie Landau ◽  
Dmitry Zuev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Performance ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

Molecular and electronic structures of donor-functionalized dysprosium pentadienyl complexes

2015 ◽  
Vol 44 (16) ◽  
pp. 7109-7113 ◽  
Author(s):  
Benjamin M. Day ◽  
Nicholas F. Chilton ◽  
Richard A. Layfield
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Molecular Structures ◽  
Magnetic Axis ◽  
Structure Calculations

The molecular structures of two dysprosium complexes of donor-functionalized pentadienyl ligands are described. Electronic structure calculations reveal that the W-shaped pentadienyl ligand strongly influences the orientation of the main magnetic axis of the ground Kramers doublets in both complexes.

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