Studies of the dynamics around the O-O bond: Orthogonal local modes of hydrogen peroxide

Structural and energetic properties are studied by quantum mechanical methods for hydrogen peroxide and its isotopomers, elucidating the features of the internal modes, such as torsion around the O-O bond which leads to the chirality changing isomerization. See the illustration of the representations of the structure of the H2O2 molecule in terms of the usual valence type of coordinates (above) and of the orthogonal local coordinates (below). The pictures in terms of stretching, bendings and torsion modes based on both descriptions of the molecule are compared and the greater accuracy of the orthogonal local is demonstrated.