scholarly journals Electronic Structure Calculations with the Spin Orbit Effect of the Low-Lying Electronic States of the YbBr Molecule

ACS Omega ◽  
2019 ◽  
Vol 4 (12) ◽  
pp. 14987-14995
Author(s):  
Wael Chmaisani ◽  
Nayla El-Kork ◽  
Soumaya Elmoussaoui ◽  
Mahmoud Korek
Keyword(s):  
Electronic Structure ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
Spin Orbit ◽  
Structure Calculations

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.

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.

Electronic Structure Calculations of Electronic and Structural Properties of Plutonium 115 Compounds

2005 ◽  
Vol 893 ◽  
Author(s):  
John Wills ◽  
Raquel Lizarraga ◽  
John J. Joyce ◽  
Tomasz Durakiewicz ◽  
John L. Sarrao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Properties ◽  
Electron Correlation ◽  
First Principles ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Level Model ◽  
Electronic And Structural Properties ◽  
Structure Calculations

AbstractThe 5f electronic states in elemental Pu and Pu compounds exhibit elements of both itinerant and localized behavior. Several first-principles calculations have been presented to describe this balance, differing in the manner in which electron correlation is included in the calculation. This paper describes a calculations performed with the Mixed Level Model (MLM), presenting calculated results for the two Pu compounds, PuRhGa5 and PuCoGa5. The MLM results are compared with other calculations and the differences discussed.

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