Group orbital electronegativities

1965 ◽  
Vol 3 (2) ◽  
pp. 135-146 ◽  
Author(s):  
M. A. Whitehead ◽  
N. C. Baird ◽  
M. Kaplansky
Keyword(s):  
Group Orbital

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.

IONIZATION POTENTIALS OF METHYL-SUBSTITUTED BENZENES AND CYCLOPENTADIENES

1964 ◽  
Vol 42 (10) ◽  
pp. 2256-2261 ◽  
Author(s):  
F. Meyer ◽  
A. G. Harrison
Keyword(s):  
Electron Impact ◽  
Experimental Results ◽  
Ionization Potentials ◽  
Orbital Method ◽  
Substituted Benzenes ◽  
Group Orbital

The ionization potentials of a number of methyl-substituted benzenes and cyclopentadienes have been measured by electron impact. The experimental results are compared to calculations based on a group orbital method.

A GROUP ORBITAL STUDY OF LITHIUM HYDRIDE

1964 ◽  
Vol 42 (7) ◽  
pp. 1645-1663 ◽  
Author(s):  
I. G. Csizmadia ◽  
B. T. Sutcliffe ◽  
M. P. Barnett
Keyword(s):  
Configuration Interaction ◽  
Ground State ◽  
Lithium Hydride ◽  
Orbital Method ◽  
Interatomic Distances ◽  
Quantum Mechanical Treatment ◽  
Chemical Significance ◽  
Orbital Approximation ◽  
Chemical Reaction Mechanisms ◽  
Group Orbital

A quantum mechanical treatment of lithium hydride in the group orbital approximation is presented. Some excited states and an improved ground state are obtained by means of configuration interaction within a single group.The total energy obtained for the ground state at several interatomic distances (R = 2.0–8.0 a.u.) omitting and including configuration interaction and for the first excited singlet state compare very well with the values reported by Karo in a comparable simple molecular orbital calculation.The chemical significance of the group orbital method is discussed. The results of the present calculations are related to some chemical reaction mechanisms and to some spectroscopic phenomena.

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