By A. J. Hopfinger
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Crick, Ada Crystallogr. 6, 685 (1953). 4. H. Benoit and C. Sadron, J. Polym. Sei. 4, 473 (1949). 5. H. Benoit, J. Polym. Sei. 3, 376 (1948). 6. P. J . " Cornell Univ. Press, Ithaca, New York, 1953. 7. D. A. Brant, W. G. Miller, and P. J . Flory, J. Mol. Biol. 23, 47 (1967). 8. D. A. Brant and P. J . Flory, J. Mol. Biol. 23, 67 (1967). 9. P. R. Schimmel and P. J . Flory, Proc. Nat. Acad. Sei. S. 58, 52 (1967). 10. J. D. Watson and F. H. C. Crick, Nature {London) 171, 737, 964 (1953); F. H. C. Crick and J .
2-31) where Νμ is the effective nuclear π charge. D . π C h a r g e C a l c u l a t i o n ( R e p r o d u c t i o n of B o n d a n d / o r G r o u p Moments) Although there is no absolute way to verify experimentally the accuracy of a calculated charge distribution it seems reasonable that one criterion required for a realistic charge distribution is that the charge distribution reproduce 54 2. Conformational Energies and Potential Functions known experimental bond and/or group moments. Conversely if one knows the bond and/or group moments and a set of saturated charges he can solve for the set of 77 charges.
IV. E l e c t r o s t a t i c E n e r g y As stated earlier, atoms composing a molecule will have different electron densities owing to different electronegativities. T h u s there must be some characteristic energy associated with the charge distribution within the molecule which is dependent upon the molecular conformation. T h e electro static energy is the major contribution to correct the nonbonded potential functions to take into account the fact that the nonbonded interactions occur between atoms or groups of atoms which are p a r t of a molecule (s).