Ring puckering of p. dioxane: A three dimensional approach

The three dimensional ring puckering Hamiltonian of p. dioxane has been diagonalized by the perturbation method. The three out-of-plane ring puckering modes and their combination levels are found, showing the couplings that occur. The far IR intensities have been calculated and bands of several types have been obtained; in particular, the difference bands previously observed by Pickett and Strauss are found and assigned.