The equilibrium structure and potential energy surface of magnesium monohydrox-ide in its ground doublet state, X 2_+ MgOH, have been determined from large-scale abinitio 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.
Revised: August 29, 2002 |
Published: July 22, 2002
Citation
Koput J., S. Carter, K.A. Peterson, and G. Theodorakopoulos. 2002.The Ab Initio Potential Energy Surface And Vibration-Rotation Energy Levels Of X 2 Sigma+ MgOH.Journal of Chemical Physics 117, no. 4:1529-1535.PNNL-SA-36004.