Abstract
SALEM1 has derived a quantum mechanical relation between the force constant k of a diatomic molecule and the charge density at either nuclei as shown by quadrupole coupling constant data. A good linear relationship was observed between k and the field gradient qH at the hydrogen nucleus of five diatomic hydrides (correlation factor r = 0.993). If we express the force constant for a diatomic oscillator as k = 4π2c2μv2, we expect a relation qH ≃ μv2 for the diatomic hydrides, as is experimentally observed.
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GERDIL, R. Empirical Correlation between Nuclear Quadrupole Resonance Frequencies and Infra-red Absorption Data. Nature 212, 922–923 (1966). https://doi.org/10.1038/212922a0
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DOI: https://doi.org/10.1038/212922a0
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