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...

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

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*.

scholarly journals Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

2018 ◽  
Author(s):  
Pavel Pokhilko ◽  
Robin Shannon ◽  
David Glowacki ◽  
Hai Wang ◽  
Anna I. Krylov
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Branching Ratios ◽  
Minor Effect ◽  
Spin Orbit ◽  
Minimal Energy ◽  
Unsaturated Hydrocarbons ◽  
Methyl Substitution ◽  
High Level ◽  
Structure Calculations

Electronic structure of four prototypical Cvetanovic diradicals, species derived by addition of O(3P) to unsaturated compounds, is investigated by high-level electronic structure calculations and kinetics modeling. The main focus of this study is on the electronic factors controlling the rate of inter-system crossing (ISC), minimal energy crossing points (MECPs) and spin-orbit couplings (SOCs). The calculations illuminate significant differences in the electronic structure of ethylene- and acetylene-derived compounds and a relatively minor effect due to methylation. The computed MECPs heights and SOCs reveal different mechanisms of ISC in ethylene- and acetylene-derived species, thus explaining variations in the observed branching ratios between singlet and triplet products and a puzzling effect of the methyl substitution. In the ethylene- and propylene-derived species, the MECP is very low and the rate is controlled by the SOC variations, whereas in the acetylene- and propyne-derived species the MECP is high and the changes in the ISC rate due to methyl substitutions are driven by the variations in MECP heights.

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