Ring currents in aromatic hydrocarbons
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Erich Steiner; Patrick W. Fowler
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Article
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1996
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John Wiley and Sons
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English
โ 633 KB
Coupled Hartree-Fock theory is used to compute and map the current density induced in planar hydrocarbons by an external magnetic field. Results of useful accuracy can be obtained with modest (6-31G\*\*) basis sets by employing a continuous gauge transformation. Maps are presented and discussed for