Energy levels for pseudorotation and their application to cyclopentane, tetrahydrofuran and 1,3-dioxolan

Abstract

The energy levels for free and for hindered pseudorotation have been obtained by matrix diagonalisation. The problem has been solved both by factorisation of the Hamiltonian and without this approximation. Differences arise between the two sets of results, which indicates that pseudorotational parameters obtained from a factored Hamiltonian may have systematic errors. The calculated energy levels have been applied to cyclopentane, tetrahydrofuran and 1,3-dioxolan.