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Calculation of the n.m.r. Spin-Spin Coupling Constants in Ethylene
E. A. G. Armour and A. J. Stone
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
Vol. 302, No. 1468 (Dec. 5, 1967), pp. 25-34
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/2415885
Page Count: 10
You can always find the topics here!Topics: Electrons, Orbitals, Protons, Spin spin coupling, Approximation, Hydrogen, Armor, Atomic energy levels, Ground state, Mathematical constants
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A comparison is made of several semi-empirical and non-empirical methods of calculating spin-spin coupling constants. It is concluded that semi-empirical methods are inadequate for accurate calculations, and qualitative and quantitative arguments are given in support of the view that it is essential to allow for electron correlation. A self-consistent-field calculation with configuration interaction gives good agreement with experiment for Jcis and Jtrans in ethylene; the agreement for Jgem is less satisfactory, but analysis of the main contribution to Jgem shows that it is extremely sensitive to the detailed form of the wavefunction.
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences © 1967 Royal Society