Evidence of crystal field and orbital energy level splittings for transitional impurites in metals

1976 ◽  
Author(s):  
John Gardner
Keyword(s):  
Energy Level ◽  
Crystal Field ◽  
Orbital Energy ◽  
Orbital Energy Level

Molecular Orbital Calculations on Penta Coordinated Ferric Dithiocarbamates Exhibiting Intermediate and Low Spin Ground States

1979 ◽  
Vol 34 (12) ◽  
pp. 1500-1506
Author(s):  
P. Ganguli ◽  
K. M. Hasselbach
Keyword(s):  
Energy Level ◽  
Molecular Orbital ◽  
Ground State ◽  
Ground States ◽  
Orbital Energy ◽  
Iron Nucleus ◽  
Molecular Orbital Calculations ◽  
Valence Shell ◽  
Molecular Orbital Energy ◽  
Orbital Energy Level

Abstract SCCEHMO calculations show that the ground state in [Fe(dtc)2X], X = Cl, Br, I and NCS, is 4A2: (x2 - y2)2(xz)1(yz)1(z2)1(xy)0 and for X = NO is 2A1: (xz)2(yz)2(x2-y2)2(z2)1(xy)0. The calculated quadrupole splittings of iron and iodine included the valence shell, overlap charge, and the ligand and lattice contributions to the EFG tensor at the nuclei. In addition, the elec-tron densities at the iron nucleus are compared with the measured isomer shifts. The spin densi-ties may be interpreted in terms of a π-delocalization. The results are discussed on the basis of the molecular orbital energy level schemes.

Studies on the Geometric and Electronic Structures of SiC Polytypes

2014 ◽  
Vol 926-930 ◽  
pp. 234-237
Author(s):  
Fu Chun Zhang ◽  
Xian Hui Zhong ◽  
Xing Xiang Ruan ◽  
Wei Hu Zhang
Keyword(s):  
Energy Level ◽  
Valence Band ◽  
Brillouin Zone ◽  
Density Functional ◽  
Energy Gap ◽  
Wide Band ◽  
Orbital Energy ◽  
First Principle Calculation ◽  
System Energy ◽  
Orbital Energy Level

SiC poly-type geometric structure, electronic structure and energy have been subjected to systematic study based on first principle calculation method given in density functional theory. After calculation, the energy results show that 4H-SiC system energy is the lowest and stablest, while 2H-SiC system energy is the highest and unstablest; the calculation results of the band structure show that six SiC poly-types are indirect wide band gap semiconductor, with valence band top on point Γ of Brillouin zone, conduction band bottom on point M of Brillouin zone; with the increase of hexagonality, the energy gap and valence band width are gradually getting smaller, with largest splitting of orbital energy level on 2H-SiC valence band top, reaching to 0.122 eV, while the splitting of orbital energy level on 8H-SiC valence band top is the smallest, with 0.027 eV only.

Microstructure and Property Calculation of Three Typical Second Generation Single Crystal Superalloys

2017 ◽  
Vol 898 ◽  
pp. 545-551 ◽  
Author(s):  
Xiao Dai Yue ◽  
Jia Rong Li ◽  
Xiao Guang Wang ◽  
Zhen Xue Shi
Keyword(s):  
Energy Level ◽  
Single Crystal ◽  
Thermodynamic Calculation ◽  
Second Generation ◽  
Orbital Energy ◽  
Cr Content ◽  
Energy Concept ◽  
Tcp Phases ◽  
Calculation Results ◽  
Orbital Energy Level

To theoretically evaluate three widely used second generation single crystal superalloys-PWA1484, ReneN5 and DD6, the alloy densities, phase graphs, TCP contents, d-electron energy, and creep rupture lives were calculated, and the calculation results were analyzed combined with actual data. Results showed that among the three alloys, PWA1484 had the greatest density, secondly was DD6, and ReneN5’s density was the lowest. The PWA1484 alloy was most likely to precipitate TCP due to its highest d-orbital energy level; the ReneN5 alloy had a medium d-orbital energy level, but its high Cr content induced it to precipitate the most TCP types; the DD6 alloy had the least chance to precipitate TCP phases because of its lowest d-orbital energy level as well as lowest Cr content. It is concluded that thermodynamic calculation had the ability to simulate TCP types and TCP content at steady states, while d-orbital energy concept was capable of exhibiting the alloys in sequence of TCP precipitation potential. Mere thermodynamic calculation will lead to comparatively conservative results, including more TCP types, higher TCP contents and lower rupture lives. Analyzing the thermodynamic and d-orbital energy calculations comprehensively, it can be considered that the DD6 alloy has the most stable microstructure among the three single crystal superalloys.

Molecular orbital energy level engineering in organic transistors

1996 ◽  
Vol 8 (10) ◽  
pp. 853-855 ◽  
Author(s):  
Ananth Dodabalapur ◽  
Howard E. Katz ◽  
Luisa Torsi
Keyword(s):  
Energy Level ◽  
Molecular Orbital ◽  
Orbital Energy ◽  
Organic Transistors ◽  
Molecular Orbital Energy ◽  
Orbital Energy Level

scholarly journals A Molecular Orbital Energy Level Diagram of LiH

2011 ◽  
Vol 10 (2) ◽  
pp. 75-77 ◽  
Author(s):  
Amih SAGAN ◽  
Umpei NAGASHIMA ◽  
Hiroyuki TERAMAE ◽  
Shin-ichi NAGAOKA
Keyword(s):  
Energy Level ◽  
Molecular Orbital ◽  
Energy Level Diagram ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
Orbital Energy Level
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