The Molecular 0-Tensor, the Magnetic Susceptibility Anisotropy, and the Molecular Electric Quadrupole Moment Tensor of Monofluoroacetonitrile, a Rotational Zeeman Effect Study

Abstract

T h e M o le c u la r ^-T e n s o r, th e M a g n e tic S u s c e p tib ility A n is o tro p y , a n d th e M o le c u la r E le c tric Q u a d r u p o le M o m e n t T e n s o r o f M o n o flu o r o a c e to n itrile , a R o ta tio n a l Z e e m a n E ffe c t S tu d y H. Krause and D. H. Sutter Institut für Physikalische Chemie der Universität Kiel, Bundesrepublik Deutschland Z. Naturforsch. 46a, 1049-1054 (1991); received October 4, 1991The rotational Zeeman effect of H2F12C12C14N was observed at fields up to 20 kG (2 Tesla). The observed vibronic ground state expectation values for the molecular ^-values, the magnetic susceptibility anisotropies and the molecular electric quadrupole moments, all referred to the molec ular principal inertia axes system, are: gaa= -0.03572 (11), gbb= -0.03438 (7), gcc= -0.03988 (6). 2 Caa-£ 6i-k c = -14.58 (10) • 10~6 erg/(G2 mole), 2 = 1.60 (11) • 1Ö"6 erg/(G2 mole), Qaa= -9.13 (6) DÄ, Qbb = 4M (7) DÄ, and £cc = 4.96 (9) DÄ, respectively. The latter are in close agreement with the results of a restricted Hartree Fock self consistent field calculation with a basis of TZVP quality, which was carried out at the partial restructure determined earlier. Therefore the RHF/TZVP-value for the second electronic moment perpendicular to the heavy atom plane, <0|X c2|0)rhf, was used as additional input to predict the molecular bulk susceptibility and the individual components of the magnetic susceptibility tensor.