화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.4, 1529-1535, 2002
The ab initio potential energy surface and vibrational-rotational energy levels of X-2 Sigma(+) MgOH
The equilibrium structure and potential energy surface of magnesium monohydroxide in its ground doublet state, X (2)Sigma(+) 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.