Effect of electron correlation on the topological properties of molecular charge distributions

1988 ◽  
Vol 88 (6) ◽  
pp. 3792-3804 ◽  
Author(s):  
Carlo Gatti ◽  
Preston J. MacDougall ◽  
Richard F. W. Bader
Keyword(s):  
Electron Correlation ◽  
Topological Properties ◽  
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.

Quantum topology of molecular charge distributions. II. Molecular structure and its change

1979 ◽  
Vol 70 (9) ◽  
pp. 4316-4329 ◽  
Author(s):  
Richard F. W. Bader ◽  
T. Tung Nguyen‐Dang ◽  
Yoram Tal
Keyword(s):  
Molecular Structure ◽  
Quantum Topology ◽  
Charge Distributions ◽  
Molecular Charge

Fitting atomic scattering factors to molecular charge distributions

1976 ◽  
Vol 41 (2) ◽  
pp. 383-387 ◽  
Author(s):  
John Rys ◽  
Harry F. King ◽  
Philip Coppens
Keyword(s):  
Charge Distributions ◽  
Molecular Charge ◽  
Atomic Scattering
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