Theory of14N nuclear quadrupole interaction in pyrrole, indole and carbazole
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As a test of the accuracy of the Hartree-Fock Cluster procedure which is being increasingly used for the study of electronic structures and hyperfine properties of solid state systems, we have applied it to study the14N quadrupole coupling constants of the free molecules pyrrole, indole and carbazole, which have been measured by microwave spectroscopic techniques. Our results explain the experimental trends over the three molecules and provide very good quantitative agreement with experiment.
KeywordsThin Film Microwave Solid State Indole State System
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