One-Dimensional Long Range Order of Autocorrelation Functions for Polyethylene Type Clusters Using the DV-Xα Method

sotropic and directional autocorrelation functions have been calculated using the DV-Xα method on polyethylene type clusters to investigate the effect of its characteristic dimensionality of the wavefunctions. Directional autocorrelation functions are calculated along the c-axis, the direction of the long chain of carbon atoms, and along an axis perpendicular to it. The analysis of the molecular orbital dependence of the autocorrelation function reveals that the long range order along the c-axis can be enhanced as increasing the length of the cluster and the orbitals near the highest occupied molecular orbital have a key role for the one-dimensional order.