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DOI: 10.1039/A603907C (Paper) Reference Section for: J. Chem. Soc., Faraday Trans., 1997, 93, 205-210

Vibrational effects in the muonated formyl radical MuCO2A′

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Brian Webster

Abstract

The muonium and deuterium isotopomers of the formyl radical HCO2A′ are investigated using a variation-perturbation approach for the calculation of vibrational effects in these radicals. After inclusion of anharmonicity MuCO has a calculated zero-point vibrational energy of 74.15 kJ mol-1 compared with a value of 36.11 kJ mol-1 for HCO. The effect is discussed of these zero-point energy contributions to the formation of MuCO. The calculated reduced muon–electron hyperfine coupling constant Aµ′ is 437.75±2.86 MHz for the muonated radical in the ground vibrational level. This represents a calculated α-isotope effect Aµ′/Ap of 1.18, where Ap is the proton–electron hyperfine coupling constant in the formyl radical.

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