Electron spin resonance investigations of 11B12C, 11B13C, and 10B12C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results
Knight, L. B.; Cobranchi, S. T.; Petty, J. T.; Earl, E. A.; Feller, D.; Davidson, E. R. Electron spin resonance investigations of 11B12C, 11B13C, and 10B12C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results. J. Chem. Phys. 1989, 90, 690-690.
The first spectroscopic study of the diatomic radical BC is reported which confirms previous theoretical predictions of a 4-ˆ‘-ˆ’ electronic ground state. The nuclear hyperfineinteractions (Atensors) obtained for 1 1B, 1 0B, and 1 3C from the electron spin resonance(ESR) measurements are compared with extensive a b i n i t i o CI calculations. The BC molecule is one of the first examples of a small high spin radical for such an in-€depth experimental-€“theoretical comparison. The electronic structure of BC obtained from an analysis of the nuclear hyperfineinteraction (hfi) is compared to that obtained from a Mulliken-€type population analysis conducted on a CI wave function which yields A iso and A dip results in good agreement with the observed values. The BC radical was generated by the laser vaporization of a boron-€“carbon mixture and trapped in neon, argon, and krypton matrices at 4 K for a complete ESR characterization. The magnetic parameters (MHz) obtained for 1 1B1 3C in solid neon are: g -ˆ¥ =2.0015(3); g -Š¥ =2.0020(3); D(zfs)=1701(2); 1 1B: -€-A -ˆ¥-€- =100(1); -€-A -Š¥-€- =79(1); 1 3C: -€-A -ˆ¥-€- =5(2) and -€-A -Š¥-€- =15(1). Based on comparison with the theoretical results, the most likely choice of signs is that all A values are positive.
Journal of Chemical Physics