外电场对CO分子及离子性质的调制和降解

Modulation and Degradation of CO Molecular and Ionic Properties with External Electric Field

基于密度泛函理论(DFT)的B3LYP方法,在6-311G++基组水平上,计算研究外加电场下CO分子及离子物理性质,包括总能量、键长、电荷分布、能级分布和红外光谱,并根据势能曲线研究CO外加电场下的降解。随着外电场逐渐增大(-0.015 a.u.~0.015 a.u.), CO的性质发生明显的变化,电场增大到一定程度时可实现CO分子降解。同样,CO^(+)离子的总能量随电场的增大逐渐减小,键长变长,偶极矩逐渐变大,分子能隙在Alpha轨道中逐渐减小,在Beta轨道中逐渐增大,红外光谱的强度相应逐渐增大。电场从0.0 a.u增大到0.150 a.u.时,势能曲线的变化同样表明CO;离子离解能减小。电场增大到一定程度时可实现CO^(+)离子降解。

Based on density functional theory(DFT), a B3 LYP method at a level of 6-311 G++ 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.