氟利昂F-22在外电场下的物理特性

Physical Properties of Freon F-22 in External Electric Field

利用密度泛函理论,在LSDA/6-31G+(d,p)基组水平上,研究外电场作用下CHF2Cl分子的总能量、前线轨道、能隙、势能面和激发态等的变化情况.结果表明,y轴正向电场的增大引起分子的总能量减小、CCl键键长增大、电偶极矩增大、能隙减小和势能下降,电场大时分子更容易被激发,但电场增大后分子激发能减小;在外电场作用下,分子的紫外可见光谱发生红移.

Density Functional Theory with LSDA/6-31＋G（d,p）method is applied to study the total energy,frontier orbital,energy gap,potential energy and the excited state changes of the CHF2 Cl molecules in the external electric field.The calculation results show that the total energy of the molecule decreases,the bond lengthofCCl decreases,the electric dipole moment increases,the energy gap decreases,the potential energy decline with the increase of y axis positive electric field.It indicates that the molecule is more likely to be excited in a large electric field.And the excitation energy is a reflection,the excitation energy of molecular can be reduced with the increase of the electric field.With the increase of the external electric field,the UV-visible spectrum of molecules moves to redshift.