Abstract
The nuclear quadrupole coupling of [35Cl,35Cl]- and [35Cl,Cl]-sulfur dichloride was investigated using waveguide microwave Fourier transform (MWFT) spectroscopy. The analysis was performed with direct diagonalization of the Hamilton matrix. Due to some measured transitions with near degeneracy it was possible to determine the off diagonal elements χab of the quadrupole coupling tensor with high accuracy.
S35Cl2: χ aa (35Cl1) = χaa(35Cl2) = -38.671(11) MHz, χcc(35Cl1) = χcc(35Cl2) = 47.7945(66) MHz, χab(35Cl1) = -χab( Cl2) = ± 53.76(23) MHz.
S35Cl36Cl: χaa(35Cl) = -37.756(13) MHz, χcc(35Cl) = 47.7915(75) MHz, χab(35Cl) = ± 54.018(83) MHz, χ aa(35Cl) = -31.217(13) MHz, χcc (37Cl) = 37.6759(66) MHz,
χab ( 37 Cl ) = + 42.285(98) MHz.
We also determined the quadrupole coupling constants in their principal axes system. In comparison with the restructure the z-axis of the coupling tensor was found to be tilted 1.3° out of the S - Cl bond axis
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