ESR of methylene in neon, argon, and krypton matrices

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Abstract
Triplet CH2 and CD2 have been isolated as partially oriented radicals in neon, argon, and krypton matrices at 4 °K. In neon, the ESR spectra exhibit relatively narrow lines (∼40 G) and indicate that bent CH2 occupies two sites in which it has almost free rotation about the H–H direction and a high barrier to rotation (∼195 cm−1) about the other two axes. The ZFS parameters in neon (assuming g=ge) are DCH2=0.601, ECH2=0.0069, DCD2=0.647, and ECD2=0.0100 cm−1. A minimum value of Dgas=0.761(5) cm−1 is then deduced by accounting for motional averaging. Addition of an estimated 0.03 cm−1 as a correction for matrix electronic effects yields Dgas=0.79 cm−1. This is compared with recent ab initio calculated values. Orientation, motion, and matrix effects in these solid rare gases, xenon, and other matrices are discussed.
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