Journal of Physical Chemistry A, Vol.102, No.31, 6325-6330, 1998
Potential energy surface and vibrational-rotational energy levels of hydrogen peroxide
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-zeta 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.
Keywords:FAR-INFRARED-SPECTRUM;CORRELATED MOLECULAR CALCULATIONS;GAUSSIAN-BASIS SETS;H2O2;STATE;INTENSITIES;BORON;NEON