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Magnetic Hyperfine and Nuclear Quadrupole Interactions (HFI and NQI) are now important tools for characterization of systems of interest in materials research and industry. Boron-Trifluoride is an inorganic compound that is very important in this respect as a catalyst in chemical physics research and industry, forming complexes in the process with compounds like ammonia, water and methyl alcohol....
This work deals with first-principles investigation of the electronic structure of the BF3 ∙H2O complex which is important in catalysis of organic reactions and polymerization. The dissociation energy of the BF3 ∙H2O complex and the nuclear quadrupole interaction parameters for the excited nuclear state 19F* (I = 5/2) of the fluorine nuclei have been studied. Our investigation shows that the complexation...
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