CAJ | 학술논문

采用密度泛函B3LYP方法在6-31G（d）基组水平上，优化得到CHCl3分子在不同外电场下（-0．04～0．04a ．u ．）的基态稳定构型、偶极矩、HOMO能级、LUMO能级、能隙、电荷分布、谐振频率和红外光谱强度。结果表明，分子结构、电荷分布与外电场有着强烈的依赖关系，当电场由F＝0．0243a ．u ．变到F＝0．0244a ．u ．时，Cl原子由电正性向电负性转变；随着正向电场的增大，HOMO能级、LUMO能级和能隙都先增大后减小，分子偶极矩随正向外电场的增大先减小后增大，当 F＝0a ．u ．时能隙取最大值EG ＝7．23819 eV ，当F＝-0．02 a ．u ．时偶极矩取最小值μ＝0．0867Debye ，同时，外电场对CHCl3分子的激发能、振子强度和红外光谱的位置和强度均有一定影响。
채용밀도범함B3LYP방법재6-31G（d）기조수평상，우화득도CHCl3분자재불동외전장하（-0．04～0．04a ．u ．）적기태은정구형、우겁구、HOMO능급、LUMO능급、능극、전하분포、해진빈솔화홍외광보강도。결과표명，분자결구、전하분포여외전장유착강렬적의뢰관계，당전장유F＝0．0243a ．u ．변도F＝0．0244a ．u ．시，Cl원자유전정성향전부성전변；수착정향전장적증대，HOMO능급、LUMO능급화능극도선증대후감소，분자우겁구수정향외전장적증대선감소후증대，당 F＝0a ．u ．시능극취최대치EG ＝7．23819 eV ，당F＝-0．02 a ．u ．시우겁구취최소치μ＝0．0867Debye ，동시，외전장대CHCl3분자적격발능、진자강도화홍외광보적위치화강도균유일정영향。
The method B3LYP of the density functional theory (DFT ) at 6-31G(d) level was used to study the influence of external electric field ranging from -0 .04 to 0 .04 a .u .on the equilibrium geometry ,dipole moment ,charge distribution ,HOMO energy level ,LUMO energy level ,energy gap ,harmonic frequency and infrared intensity of CHCl3 ground state molecule .The results showed that the molecular geometry and Charge distribution became strongly dependent on the field strength .When the change of electric field from F=0 .024 3 a .u .to F=0 .024 4 a .u .,the electrically of Cl atoms are changed from positive to negative .At the same time ,the HOMO energy level ,LUMO energy level ,energy gap are changed from increasing to decreasing ,however ,the dipole moment was contrary .The maximum of energy gap and minimum of dipole moment were 7 .238 19 eV at F=0 a .u .and 0 .086 7 Debye at F= -0 .02 a .u ..Respectively ,the external electric field had an effect on excitation energies ,oscillator strengths and the position and intensity of infrared .