The ab initio potential energy surface and vibrational - rotational energy levels of X 2
نویسندگان
چکیده
The equilibrium structure and potential energy surface of magnesium monohydroxide in its ground doublet state, X S 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. © 2002 American Institute of Physics. @DOI: 10.1063/1.1485721#
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