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Contact Electron‐Spin Coupling of Nuclear Magnetic Moments
1.M. Karplus, Bull. Am. Phys. Soc. Ser. II, 3, 119 (1958).
2.M. Karplus and D. H. Anderson, J. Chem. Phys. 30, 6 (1959), this issue. This paper is referred to as I hereafter.
3.For a discussion of the second assumption, see D. M. Grant and M. Karplus (to be published). In that paper it is shown that in most cases an error of less than five percent is introduced by this approximation.
4.L. Pauling, J. Chem. Phys. 1, 280 (1933).
5.J. H. Van Vleck, J. Chem. Phys. 1, 219 (1933).
6.W. G. Penney, Proc. Roy. Soc. (London) A144, 166 (1934);
6.C. A. Coulson and W. Moffitt, Phil. Mag. 40, 1 (1949).
7.A procedure for obtaining these integrals empirically is being developed. For acetylene, relatively reliable values for the required linear combinations of the seven s, σ exchange integrals have been obtained [T. C. Farrar and M. Karplus (to be published)].
8.H. J. Kopineck, Z. Naturforsch. 5a, 420 (1950).
9.C. C. J. Roothaan, J. Chem. Phys. 19, 1445 (1951).
10.R. E. Glick and A. A. Bothner‐By, J. Chem. Phys. 25, 362 (1956).
11.Lemieux, Kullnig, Bernstein, and Schneider, J. Am. Chem. Soc. 80, 2237 (1958);
11.also, R. V. Lemieux, Karl Folkers Lectures, University of Illinois (May, 1958).
12.W. S. Galloway and E. F. Barker, J. Chem. Phys. 10, 88 (1942);
12.but see L. S. Bartell and R. A. Bonham, J. Chem. Phys. 27, 1414 (1957) for another value.
13.A partial justification of this approximation has been presented by McConnell, J. Mol. Spectroscopy 1, 11 (1957), for aromatic systems.
14.S. Alexander, J. Chem. Phys. 28, 358 (1958);
14.Grant, Gutowsky, and Karplus (to be published).
15.McConnell, Reilly, and McClean, J. Chem. Phys. 24, 479 (1956).
16.J. A. Pople, Mol. Phys. 1, 216 (1958).
17.G. A. Williams and H. S. Gutowsky, J. Chem. Phys. (to be published).
18.D. M. Grant and M. Karplus (to be published).
19.Private communication from Frank, Gutowsky, and Anderson, who have measured the fluorine hyperfine splitting in tetra‐fluorosemiquinone.
20.Karplus, Kuppermann, and Isaacson, J. Chem. Phys. 29, 1240 (1958).
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