Electron momentum spectroscopy of cyclopentane: A molecular dynamical investigation

Abstract The experimental results of electron momentum spectroscopy studies on the valence orbitals of cyclopentane have been reinterpreted on the basis of Molecular Dynamical simulations employing the classical MM3 force field. Analysis using the produced molecular structures demonstrates that the pseudorotation and the variations of the ring puckering amplitude due to thermally induced vibrational effects have significant influence on the electron momentum distributions for the six highest-energy orbitals 1e 2 ″, 3e 1 ′ and 3e 2 ′. The conformational average of the structures of C 2 symmetry and the structures of C s symmetry is also an equitable model to interpret the valence electron momentum distributions.