Molecular Dynamics and Vibrational Analysis of Pentacene: RHF and DFT Study

Abstract

The molecular dynamics of Pentacene molecule and its vibrational behavior is studied using the Gaussian software at the Restricted Hartree Fock and Density Functional Theory levels of computation. Two medium size basis sets, 6-31G and 6-31G* are used. The dipole moments, thermal energies and band gap computations for the molecule are obtained. The Infra Red (IR) and Raman vibrational frequencies are vividly examined and the most intense IR and Raman frequencies identified. The computed band gap at DFT level of theory for both basis sets is much in agreement with the experimental value.

Keywords: Pentacene,  Hartree-fork, DFT, bond-angle, bondlength, Raman, frequencies