Nitrogen-containing defects in diamond: experimental data and molecular orbital linear-combination-of-atomic-orbitals

1992 ◽  
Vol 11 (1-4) ◽  
pp. 359-362 ◽  
Author(s):  
A.G. Uljashin ◽  
A.M. Zaitsev ◽  
H. Ali Noor
Keyword(s):  
Experimental Data ◽  
Linear Combination ◽  
Molecular Orbital ◽  
Atomic Orbitals

IONIZATION POTENTIALS OF ALKYL FREE RADICALS AND n-ALKANES THROUGH C17H36 BY ENERGY-CALIBRATED MOLECULAR ORBITAL METHODS

1966 ◽  
Vol 44 (12) ◽  
pp. 1455-1462 ◽  
Author(s):  
Charles E. Melton ◽  
Hubert W. Joy
Keyword(s):  
Experimental Data ◽  
Free Radicals ◽  
Molecular Orbital ◽  
Ionization Potentials ◽  
Recent Experimental Data ◽  
Normal Alkanes ◽  
Atomic Orbitals ◽  
Large Molecules ◽  
Good Agreement ◽  
Expansion Scheme

Ionization potentials are calculated by simple energy-calibrated molecular orbital techniques for the normal alkanes through C17H36 and for some normal and branched alkyl free radicals. A model is formulated which allows the computations to be extended to extremely large molecules by using "radical" orbitals as well as atomic orbitals in the expansion scheme. Auto-ionization levels as well as ionization potentials are calculated for the radicals. Computed and observed values are in good agreement where recent experimental data are available.

scholarly journals A pencil-and-paper method for elucidating halide double perovskite band structures

2019 ◽  
Vol 10 (48) ◽  
pp. 11041-11053 ◽  
Author(s):  
Adam H. Slavney ◽  
Bridget A. Connor ◽  
Linn Leppert ◽  
Hemamala I. Karunadasa
Keyword(s):  
Linear Combination ◽  
Electronic Structures ◽  
Double Perovskite ◽  
Band Structures ◽  
Atomic Orbitals ◽  
Pencil And Paper ◽  
Paper Method

Explaining most known double perovskite electronic structures and predicting new ones using Linear Combination of Atomic Orbitals analysis.

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