Linear augmented-Slater-type-orbital method for electronic-structure calculations. V. Spin-orbit splitting inCu3Au

1988 ◽  
Vol 37 (17) ◽  
pp. 9985-9992 ◽  
Author(s):  
J. W. Davenport ◽  
R. E. Watson ◽  
M. Weinert
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Orbital Method ◽  
Spin Orbit ◽  
Slater Type ◽  
Slater Type Orbital ◽  
Orbit Splitting ◽  
Type Orbital ◽  
Spin Orbit Splitting ◽  
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 Program LMTART for electronic structure calculations

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Sergej Y. Savrasov
Keyword(s):  
Electronic Structure ◽  
Computer Program ◽  
Electronic Structure Calculations ◽  
Orbital Method ◽  
Full Potential ◽  
Structure Calculations ◽  
Linear Muffin Tin Orbital

AbstractA computer program LMTART for electronic structure calculations using full potential linear muffin-tin orbital method is described.

Sign in / Sign up

Export Citation Format

Share Document