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The Molecular Zeeman Effect of Norbornadiene, its g-Values, Magnetizability Anisotropies, and Molecular Electric Quadrupole Moment; A High-Resolution Microwave Fourier-Transform Study Combined With Quantum Chemical Calculations

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The Molecular Zeeman Effect of Norbornadiene, its g-Values, Magnetizability Anisotropies, and Molecular Electric Quadrupole Moment; A High-Resolution Microwave Fourier-Transform Study Combined With Quantum Chemical Calculations

K. Voges, D. H. Sutter, K. Ruud

a;b

, and T. Helgaker

b Christian-Albrechts-Universit¨at, D-24098 Kiel

aDepartment of Physics and Measurement Technology, Link¨oping University, S-58183 Link¨oping

bDepartment of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo Z. Naturforsch. 53 a, 67–76 (1998); received January 3, 1998

The molecular Zeeman effect is reported for norbornadiene at fields near 18 kG. The experimental results are for the molecularg-values:gaa = 0:02860(16);gbb= 0:05271(11);gcc= 0:00142(26), for the magnetizability anisotropies: 2aa bb cc = 0:41(26)10 6 erg G 2mol 1; 2bb cc aa= +40:72(27)10 6erg G 2mol 1and for the molecular electric quadrupole moments:Qaa= 1:78(20)10 26esu cm2;Qbb= 3:73(20)10 26esu cm2;Qcc= 1:94(30) 10 26esu cm2;with thec-axis of the molecular inertia tensor aligned to theC2v-axis of the equi- librium configuration. The results of ab-initio calculations, using London type atomic orbitals as basis functions, are reported for theg-tensor, the magnetizability tensor and the molecular electric quadrupole moment tensor and are compared to the experimental findings. The possibilities of strain induced magnetizability exaltations and of systematic differences between gas phase and bulk phase magnetizabilities are discussed.

Reprint requests to Prof. D.-H. Sutter; Fax: +49 431 880 1416 / 1704, E-mail: sutter@phc.uni-kiel.de

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