Atomic Charges and Molecular Orbital Analysis of Naphthalene Under External Electric Field

Dr. K. Selvaraju; Mrs. B. Jothi

Volume : III, Issue : X, October - 2014

Atomic Charges and Molecular Orbital Analysis of Naphthalene Under External Electric Field

Dr. K. Selvaraju , Mrs. B. Jothi

Abstract :

The effect of Au metal electrodes on the Naphthalene molecule under external electric field and the corresponding electrostatic properties have been studied by analyzing the geometrical parameters as well as MPA and NPA atomic charges. All the quantum chemical calculations have been carried out with density functional theory (DFT) coupled with Bader�s AIM theory under various applied EFs using Gaussian09 program package. As the field increases, the observed structural variations are small; however, in most cases it is found to be systematic and almost uniform. When the field increases from 0.00 to 0.15 V�–1, the hyidization of molecular levels oadens the DOS and decreases the HLG from 2.45 to 1.98 eV. Overall, the terminal groups of the Naphthalene are found to be very sensitive to applied field in comparison with those molecular regions.