Calculation of the diamagnetic component of the nuclear screening constant for C,N, O and F |
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Authors: | K A K Ebraheem G A Webb M Witanowski |
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Abstract: | ‘Local’ and ‘nonlocal’ contributions to σd are calculated by INDO molecular orbital methods. It is demonstrated, by means of Pople's approach5 using ‘gauge dependent’ atomic orbitals, that σ is effectively constant for C, N, O or F in a number of chemically different environments and that σ is negligible. The use of Flygare's method12 produces a significant and variable ‘nonlocal’ contribution, which renders σd in this formulation comparable to the gauge dependent term in Ramsey's expression. |
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