Abstract
The six-dimensional potential energy surface of hydrogen peroxide, H2O2, has been determined from large-scale ab initio calculations using the coupled-cluster method, CCSD(T), with the basis set of quadruple-ζ quality, cc-pVQZ. The effects of core-electron correlation on the calculated structural parameters and the torsional potential energy function have been investigated. The anharmonic quartic force field has been determined. The vibrational−rotational energy levels of the molecule have then been calculated using the variational method. The calculated molecular properties are found to be in good agreement with experimental data.
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