General expression for the spatial partitioning of the moments and multipole moments of molecular charge distributions

1993 ◽  
Vol 97 (49) ◽  
pp. 12760-12767 ◽  
Author(s):  
Keith E. Laidig
Keyword(s):  
General Expression ◽  
Multipole Moments ◽  
Spatial Partitioning ◽  
Charge Distributions ◽  
Molecular Charge

ESCA spectra and molecular charge distributions for some pyrimidine and purine bases

1978 ◽  
Vol 56 (11) ◽  
pp. 1555-1561 ◽  
Author(s):  
James Peeling ◽  
Frank E. Hruska ◽  
N. Stewart McIntyre
Keyword(s):  
Electron Spectroscopy ◽  
Individual Component ◽  
Substituent Effects ◽  
Binding Energies ◽  
Core Electron ◽  
Purine Bases ◽  
The Core ◽  
Charge Distributions ◽  
Molecular Charge ◽  
Electron Binding Energies

A series of pyrimidine and purine bases bas been studied experimentally by electron spectroscopy for chemical analysis. Individual component peaks in the spectra were assigned on the basis of known substituent effects on core electron binding energies. Binding energies for all the core levels in the molecules provide sufficient data to determine the molecular charge distributions. The results compare favourably with atomic charges determined theoretically in the CNDO/2 molecular orbital formalism.

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