Experimental 33S hyperfine structure parameters (MHz) of H2C33S in comparison to equilibrium values from quantum-chemical calculations.
|(Caa − (Cbb + Ccc)/2)×103||475.5 (24)||526.5||469.3||468.5||456.0|
|(Cbb + Ccc)×103||13.6||15.28||13.61||13.63||13.6|
|(Cbb − Ccc)×103||10.68 (105)||10.98||10.29||10.33||10.2|
Numbers in parentheses are one standard deviation in units of the least significant figures. Parameters without uncertainties were estimated and kept fixed in the analyses. Basis sets: aug-cc-pwCVQZ for B3LYP and MP2 calculations, cc-pwCVQZ for ae-CCSD(T); see also Sect. 3.
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