Abstract
Background: The diatomic molecules represent one of the most active classes of materials, and they have been widely used as active materials for important applications.
Objective: In this study, the effect of external electric field on molecular properties of four homonuclear diatomic molecules H2, C2, Cl2, and Br2 has been analyzed.
Methods: All the calculations are based on the density functional theory (DFT) at the B3LYP/6- 311++G(3df,3pd) level through the Gaussian 09W program package.
Results: The studied molecular properties include total energy, density of state (DOS) analysis, frontier molecular orbital energies HOMO and LUMO, energy gap, absorption threshold, internuclear separation, harmonic vibrational frequency, bond force constant, molecular dipole moment, polarizability, chemical potential, chemical hardness and electrophilicity.
Conclusion: It has been observed that the interaction of molecules with external electric fields can be used to control and improve the basic properties of homonuclear diatomic molecules for their exploitation in some significant applications in spintronics.
Keywords: B3LYP, DFT, diatomic molecules, energy gap, external field.
Graphical Abstract
Related Journals
Current Applied Polymer Science
9