Counting nodal surfaces in molecular orbitals: Elimination of artificial nodes

2014 ◽  
Vol 1045 ◽  
pp. 99-112 ◽  
Author(s):  
Naoya Takeda ◽  
Yasuyo Hatano ◽  
Shigeyoshi Yamamoto ◽  
Hiroshi Tatewaki
Keyword(s):  
Molecular Orbitals ◽  
Nodal Surfaces

Notizen: Über die Ursache der Supraleitung; II

1969 ◽  
Vol 24 (5) ◽  
pp. 848-850
Author(s):  
H. Krebs
Keyword(s):  
High Pressure ◽  
Spinel Structure ◽  
Molecular Orbitals ◽  
Formula Unit ◽  
Alkali Atoms ◽  
Nodal Surfaces

Abstract The assumption that superconductivity can occur if the electrons can move without crossing atomic nodal surfaces is confirmed by some more examples. In compounds as CuRh2S4 (spinel structure) and CuS2 (pyrite structure) per formula unit one s electron is missing to a stabtle electron configura­ tion. The high pressure modifications of Se and Te possess one 5s resp. one 6s electron per atom.InC8K, LiBi, and NaBi pz orbitals of C resp. Bi and s or­bitals of the alkali atoms form layers without nodal surfaces.In the hexagonal and tetragonal tungsten bronzes there exist channels containing molecular orbitals without nodal surfaces. In the cases mentioned last the superconductivity is expected to be highly anisotropic.

Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

2020 ◽  
Vol 46 (6) ◽  
pp. 1278-1284
Author(s):  
R. A. Litvinov ◽  
R. A. Drokin ◽  
D. D. Shamshina ◽  
M. Yu. Kalenova ◽  
L. E. Usmianova ◽  
...  
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

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