CAJ | 학술논문

采用密度泛函 B3LYP 方法在6－311＋＋ g （3df ，3pd）基组水平上，优化了不同外电场下 BF3分子的基态稳定构型、偶极矩、电荷分布、分子的总能量、 HOMO 能级和 LUMO 能级，在此基础上利用杂化 CIS 方法研究了外电场下 BF3分子的前9个激发态的激发能、波长和振子强度受外电场的影响规律。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；分子总能量随外电场增大而减小，偶极矩随外电场增大而增大； LUMO 能级受外场影响较大，HOMO 能级受外电场影响较小；分子 UV － Vis 光谱随外场增加发生红移，激发能、振子强度也受外电场影响，但随电场的变化比较复杂。
채용밀도범함 B3LYP 방법재6－311＋＋ g （3df ，3pd）기조수평상，우화료불동외전장하 BF3분자적기태은정구형、우겁구、전하분포、분자적총능량、 HOMO 능급화 LUMO 능급，재차기출상이용잡화 CIS 방법연구료외전장하 BF3분자적전9개격발태적격발능、파장화진자강도수외전장적영향규률。결과표명：분자결구、전하분포여외전장유착강렬적의뢰관계；분자총능량수외전장증대이감소，우겁구수외전장증대이증대； LUMO 능급수외장영향교대，HOMO 능급수외전장영향교소；분자 UV － Vis 광보수외장증가발생홍이，격발능、진자강도야수외전장영향，단수전장적변화비교복잡。
The B3LYP method of density functional theory (DFT) at 6 - 311 + + g (3df ,3pd) level is used to calculate the geometrical parameters ,dipole moments ,charge distribution ,total energies ,HOMO energy level ,and LUMO energy level of the ground state of BF3 molecule under different external electric fields in this paper .On the basis of this ,the single - excitation configuration interaction (CIS) is used to study the influences of external electric field on the excited wavelengths , excited energies and oscillators of the first nine excited states . The results show that the molecular geometry and Charge distribution becomes strongly dependent on the field strength .Molecular total energy decreases with increasing electric field and dipole moment along with the electric field increases .The LUMO energy levels are greatly influenced by external electric field , but the HOMO energy levels are less affected by the external electric field .The UV - Vis Spectra of BF3 molecular redshift with the increase of the external electric field ,and the excited energy and oscillator are influenced by electric field ,but their changes with the electric field are relatively complex .