Abstract
The equilibrium structure and potential energy surface of magnesium monohydroxide in its ground doublet state, X 2Σ+ MgOH, have been determined from large-scale ab initio calculations using the spin-restricted coupled-cluster method, RCCSD(T), with basis sets of double-through quintuple-zeta quality. The effects of core-electron correlation on the calculated molecular parameters were investigated. The vibrational-rotational energy levels of various MgOH isotopomers were calculated using the variational method. The spectroscopic constants determined are found to be in remarkably good agreement with experimental data.
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