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Abstract:
Ab initio calculations on the title compounds are reported at the level of self-consistent-field theory, Møller-Plesset perturbation theory, and coupled-cluster theory (SCF, MP2, and CCSD(T), respectively). The thermodynamic stability of MH4 and H3MCH3 as well as the kinetic stability of MH4 with respect to loss of H2 are found to decrease with increasing atomic number of M = Si–Pb. However, PbH4 and H3PbCH3 should be long-lived enough to be observable in the gas phase. the infrared spectra of these compounds are predicted. Trends in the calculated properties are discussed for M = Si–Pb.
