Properties of a triacetin molecule under an external electric field

摘要

Triacylglycerol is the main component of the natural ester insulating oil. The molecular structure of triacetin ground state is optimized by density functional theory (B3LYP) method with 6-31+g(d) basis sets. The effects of electric fields ranging from 0 a.u. to 0.03 a.u. are investigated on structural parameters, total energy, dipole moment and orbital energy. The result shows that the bond length changes obviously under the external electric field, and the dipole moment of triacetin is proved to be sharply increased, and the total energy decreases with the increase of the external field; the energy of highest occupied molecule orbital increases, however, the energy of lowest unoccupied molecule orbital decreases with the increase of the external electric field; both the ionization potential and energy gap of triacetin molecule decrease with the increase of the external electric field resulting in degradation of properties of triacetin molecule.