Abstract:

Based on density functional theory (DFT), a B3LYP method at a level of 6-311G++ was used to study physical properties of CO molecules and ions under applied electric field. Total energy, bond length, charge distribution, energy level distribution and infrared spectrum are studied. Degradation of CO under applied electric field was studied according to its potential energy curve. With gradual increase of external electric field (- 0.015 a.u.~0.015 a.u.), the properties of CO change obviously. As the electric field increases from -0.015 a.u. to 0.145 a.u., the potential energy curve shows that the dissociation energy of CO molecules decreases. CO molecular degradation can be achieved as the electric field increases to a certain extent. Similarly, with the increase of external electric field, total energy of CO ions decreases gradually with the increase of electric field. The bond length becomes longer, the dipole moment becomes greater, and the molecular energy gap decreases gradually in the alpha track and increases in the beta track. The intensity of infrared spectrum increases accordingly. When the electric field increases from 0.0 to 0.150 a. u., the potential energy curve indicates that the dissociation energy of CO ions decreases. CO ion degradation can be achieved as the electric field increases to a certain extent.

Key words: carbon monoxide, density functional theory, degradation, external electric field