Abstract
The equilibrium structure and 6-dimensional potential energy surface of silanone, H 2SiO, has been determined from large-scale ab initio calculations using the coupled-cluster method, CCSD(T), with basis sets of double- through quintuple-zeta quality. The effects of core-electron correlation on the calculated structural parameters have been investigated. The anharmonic force field has been determined. The vibrational–rotational energy levels of the molecule have then been calculated using variational and perturbational methods. The calculated molecular properties are in good agreement with experimental data.
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