CAJ | 학술논문

对Sn原子采用SDB-cc-pVTZ基组，O原子采用6-311＋＋G**基组，利用密度泛函中的B3P86方法对SnO分子的基态结构进行了优化计算，并研究了外场对SnO基态分子的键长、总能、电荷布居分布、能级分布、电偶极矩、谐振频率和红外谱强度的影响。并利用杂化密度泛函理论（ CIS-DFT）方法研究了外电场对SnO分子由基态到前6个单重激发态跃迁规律的影响。结果表明，在所加电场范围内，随着正向电场F的逐渐增大，基态分子的键长Re 先减小后增大，在F＝0.04 a．u．时取得最小值0.1796 nm；总能先增大后减小，其在F＝0.03 a．u．时取得最大值-2144.8396 eV；电偶极矩则先减小后增大，在F＝0.03 a．u．时取得最小值0.2124 Debye；SnO基态分子的最高已占据轨道（ HOMO）能量EH 和谐振频率逐渐增大；红外光谱强度、分子的最低未占空轨道（ LUMO）能量EL和能隙Eg 则逐渐减小。外电场的大小与方向对跃迁电偶极矩、跃迁波长、激发能和振子强度均有很大影响。
대Sn원자채용SDB-cc-pVTZ기조，O원자채용6-311＋＋G**기조，이용밀도범함중적B3P86방법대SnO분자적기태결구진행료우화계산，병연구료외장대SnO기태분자적건장、총능、전하포거분포、능급분포、전우겁구、해진빈솔화홍외보강도적영향。병이용잡화밀도범함이론（ CIS-DFT）방법연구료외전장대SnO분자유기태도전6개단중격발태약천규률적영향。결과표명，재소가전장범위내，수착정향전장F적축점증대，기태분자적건장Re 선감소후증대，재F＝0.04 a．u．시취득최소치0.1796 nm；총능선증대후감소，기재F＝0.03 a．u．시취득최대치-2144.8396 eV；전우겁구칙선감소후증대，재F＝0.03 a．u．시취득최소치0.2124 Debye；SnO기태분자적최고이점거궤도（ HOMO）능량EH 화해진빈솔축점증대；홍외광보강도、분자적최저미점공궤도（ LUMO）능량EL화능극Eg 칙축점감소。외전장적대소여방향대약천전우겁구、약천파장、격발능화진자강도균유흔대영향。
The structure of SnO ground state molecule is optimized by employing density functional theory ( B3P86) method with SDB-cc-pVTZ basis sets for Sn atom and 6-311++G** for O atom.The effects of electric filed on the bond length, total energy, mulliken atomic charges, the Highest Occupied Molecular Orbital( HOMO) energy level, the Lowest Unoccupied Molecular Orbital(LUMO) energy level, energy gap, electric dipole moment, harmonic fre-quency and infrared intensity of SnO ground state molecule are studied.The excited properties of SnO molecule under different electric fields are also investigated by using configuration interaction singles density functional theory ( CIS-B3P86) method.The results show that the bond length and electric dipole moment are found to firstly decrease, then increasing with increasing of positive direction electric fields, the minimums are 0.179 6 nm at F=0.04 a.u.and 0.212 4 Debye at F=0.03 a.u., respectively.The total energy is proved to firstly increase, then decreasing with in-creasing of positive direction electric fields, the maximum is -2 144.839 6 eV at F=0.03 a.u..The EH and harmonic frequency are found to increase with increasing of positive direction electric fields, but the EL , Eg and infrared intensity are decreasing.The magnitude and direction of the external electric field have important effects on excitation energies, oscillator strengths and the wavelength.