Studying several physical and quantum properties of 1-hexyl-3-methy limidazoliumhexaflurorophosphate using density functional theory

Polarization refers to the inductive effect in a factor group of electronic properties (dipole moment) in a covalent bond or an atom. This concept based on the formation of an electrical torque within a molecule that is not usually associated with the polarization of electromagnetic waves. This research aims to study the physical and quantum properties such as polarization of dipole moment in ionic liquid 1-hexyl-3methylimidazolium hexaflurorophosphate (HMimpf6) at 6-311 + G(d), 6-31 + G(d,p), 6-311 + G(2d,2p), and 6-311G(d) levels using density functional theory (DFT). Comparing energy gaps of different basis sets, it was concluded that 6311 + G(d,p) is the best basis set in which molecule with 0.25286 eV has the lowest energy gap and the most sustained data state among other basis sets. Finally, the quantum properties and the effect of distance from the nucleus over HMimpf6 have discussed. (C) 2016 Elsevier B.V. All rights reserved.