Abstract
Abstract The rotation-vibration problem for dimethyl peroxide, CH 3 OOCH 3 , is considered. An expression for the rotation-vibration Hamiltonian is derived for the molecule undergoing three large-amplitude motions: an internal rotation of the two OCH 3 groups about the OO bond and internal rotations of the CH 3 groups about the CO bonds. The symmetry classification of the molecular wavefunctions and energy levels as well as general selection rules are discussed. The approximate Mamiltonian, describing the overall rotation and large-amplitude motions, is used to predict characteristic patterns in the rotation-vibration spectrum and the results of model calculations are presented.
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