Self‐Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane

1965 ◽  
Vol 42 (10) ◽  
pp. 3343-3354 ◽  
Author(s):  
M. Klessinger ◽  
R. McWeeny
Keyword(s):  
Polyatomic Molecules ◽  
Basic Theory ◽  
Self Consistent ◽  
Consistent Group

A LINEAR CORRELATION OF PROTON CHEMICAL SHIFTS IN SOME ALKYL CHLORIDES AND HYDROCARBONS WITH THE OCCUPATION NUMBER OF THE HYDROGEN ORBITALS

1965 ◽  
Vol 43 (12) ◽  
pp. 3188-3192 ◽  
Author(s):  
F. Hruska ◽  
G. Kotowycz ◽  
T. Schaefer
Keyword(s):  
Linear Correlation ◽  
Occupation Number ◽  
Chemical Shifts ◽  
The Self ◽  
Starting Values ◽  
Occupation Numbers ◽  
Self Consistent ◽  
Consistent Group ◽  
Proton Chemical Shifts ◽  
Group Orbital

A linear correlation exists between the proton shifts of some alkyl chlorides and some hydrocarbons and the occupation numbers of the hydrogen 1s orbitals in the C—H bonds. The occupation numbers are those given by the self-consistent group orbital and bond electronegativity method. The application of this correlation to the prediction of starting values for occupation numbers, to the derivation of bond anisotropies in ethylene and acetylene, and to the prediction of hydrogen-bonded shifts of C—H protons is discussed.

scholarly journals Electronic symmetry breaking in polyatomic molecules. Multiconfiguration self‐consistent field study of the cyclopropenyl radical C3H3

1984 ◽  
Vol 80 (1) ◽  
pp. 338-343 ◽  
Author(s):  
Mark R. Hoffmann ◽  
William D. Laidig ◽  
Kwang S. Kim ◽  
Douglas J. Fox ◽  
Henry F. Schaefer
Keyword(s):  
Symmetry Breaking ◽  
Field Study ◽  
Polyatomic Molecules ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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