ChemInform Abstract: A COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP (CNDO/2) STUDY OF THE ELECTRONIC STRUCTURE OF HC=CCHO

1973 ◽  
Vol 4 (42) ◽  
pp. no-no
Author(s):  
C. T. LIN
Keyword(s):  
Electronic Structure ◽  
Complete Neglect ◽  
Neglect Of Differential Overlap

The electronic structure of tetraphosphorus trisulphide

1977 ◽  
Vol 55 (4) ◽  
pp. 669-681 ◽  
Author(s):  
John D. Head ◽  
Keith A. R. Mitchell ◽  
Louis Noodleman ◽  
Norman L. Paddock
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Chemical Properties ◽  
Scattered Wave ◽  
Cage Structure ◽  
Good Account ◽  
Contour Plots ◽  
Complete Neglect ◽  
The Relationship ◽  
Neglect Of Differential Overlap

The electronic structure of P4S3 has been investigated by the Xα scattered wave (XαSW) method as well as by the extended Hückel (EH) and complete neglect of differential overlap (CNDO) molecular orbital methods. The XαSW method gives a particularly good account of the ionization energies determined by HeI photoelectron spectroscopy. The valence shell levels fall into two groups. Those of lower energy are for the most part multicentre orbitals having high s character. The upper occupied levels are non-bonding or weakly bonding, and have a large p component. Contour plots of wave functions and charge distributions emphasize the importance of 'bent bonding' associated with electron density outside the framework of the cage structure, and of multicentre density inside the cage structure. These calculations provide a basis for understanding the relationship between the chemical properties of P4S3 and its electronic structure.

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