Thermochemistry of HgCH₃ and HgCH₃⁺ and the ionization energy of HgCH₃

Lee, Edmond P. F. and Wright, Timothy G. (2003) Thermochemistry of HgCH₃ and HgCH₃⁺ and the ionization energy of HgCH₃. Chemical Physics Letters, 376 (3-4), 418-423. (doi:10.1016/S0009-2614(03)01022-4).

Abstract

High-level ab initio calculations are performed on HgCH₃ and HgCH₃⁺. For HgCH₃⁺, the obtained geometry and vibrational frequencies could be compared to Raman studies of HgCH₃⁺ interacting with biomolecules. HgCH₃ was found to be a weakly bound species with a binding energy, D₀, of only 3 kcal mol^-1. The first adiabatic ionization energy was calculated to be 7.3 ± 0.1 eV, corresponding to an (a₁)^-1 ionization. The heats of formation were deduced for both the neutral and cation at 298 K, giving values of ΔH_f = 45 ± 2 and 235 ± 2 kcal mol^-1, respectively.

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