High-resolution rotational Zeeman effect study of isocyanogen, CNCN, combined with quantum chemical calculations

Abstract The molecular rotational Zeeman effect of isocyanogen, CNCN, has been studied in the vibronic ground state. From the Zeeman splitting of the 1 → 0 rotational transition the molecular g -value and the molecular magnetic susceptibility anisotropy have been determined as g ⊥ = −0.059 19(3) and ξ ∥ - ξ ⊥ = −16.31(8) × 10 −6 erg G −2 mole −1 , respectively. Combining these values yielded the molecular electric quadrupole moment and the anisotropy in the second moments of the electronic charge distribution as Q ∥ = 9.10(10) D A and 〈a 2 〉 − 〈b 2 〉 = 99.56(14) A 2 . Where possible the experimental results were compared to SCF values of TZVP (triple zeta valence plus polarization) quality.