By Uden P.C., Siggia S., Jensen H.B. (eds.)
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Extra info for Analytical Chemistry of Liquid Fuel Sources
This compares the charge equivalent (in terms of a number of charges o n B) of the electric field exerted by a pair of electrons in the molecule with the charge equivalent of the field exerted by thc anccstral pair of electroas in the scparated atoms. This latter number is simpiy the number of electrons which correlate with Bysince the electroils which correlate with A exert no field at the A nucleus as R -> ot. A(R,)may be greater than, equal to or less than ATils leading to the three definitions listed below: J;,\(K) L A ( W > Ni, binding MO nonbinding MO < LVi, antibinding MO.
Am. Chem. SOL, 87, 3063 (1965). 25. R. M. Stevcns and M '. N. Lipscomb, 3. Chein. , 41, 184, 3710 (1964). 26. R. F. M '. Bader and G. Runtz, unpublished results. 27. A. C. ar Orbitals iii Cheinistry, Physics, a i d Biology (Ed. P. and 0. Lowdin and B. , New York, 1961, pp. 161-191. 28. 1. G. Csizmadia, L. M. Tel and S. ion (to be published). 29. S. Huzinaga and Y. Sakai, 3. Clreni. , 50, 1371 (1969). 30. C. D. Ritchic and H. F. King, 3. Chein. , 47, 564 (1967). 31. E. Clementi, 3. Chin. , 47, 2323, 4485 (1967).
The antibonding n-like pair of orbitals, numbers ten and elcven, are concentrated almost exclusively on the fluorine and oxygen nuclei, and more so on the former than on the latter nucleus. The final pair of orbitals, twelve and thirteen, are concentrated in thc region cf the oxyger?. IV. ACKNOWLEDGMENTS The autlior is grateful to Dr. 1. G. Csizmadia fa- making the wavefunctions for CH,OH and CH,FOH available prior to publication. H e also wishes to thank Mr. G. Runtz for calculating the molecular and orbital charge distributions :or these same molecules.