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采用密度泛函(DFT)方法,运用LSDA对不同外电场(-10.284 5×109~10.284 5×109 V/m)中基态NaH分子进行理论计算,得到了它的几何参数、电荷分布、电偶极矩、最高占据轨道能级、最低空轨道能级.采用杂化CIS-DFT方法(CIS-LSDA),在同样的外电场作用下,计算了NaH分子的激发能、波长和振子强度.结果表明,NaH分子结构强烈地依赖着外电场,且变化规律对电场方向呈现非对称性,外电场改变了NaH分子激发态出现的顺序和电子跃迁光谱强度.
Using the density functional theory (DFT) method, the ground state NaH molecules in different external electric fields (-10.284 5 × 109-10.284 5 × 109 V / m) were theoretically calculated by LSDA, and its geometric parameters, charge distribution, Polar moment, highest occupied orbital level and lowest empty orbit energy.The excitation energy, wavelength and oscillator strength of NaH molecule were calculated by using the hybrid CIS-DFT method (CIS-LSDA) under the same external electric field.Results It is indicated that the molecular structure of NaH strongly depends on the external electric field, and the variation of NaH presents an asymmetry in the direction of the electric field. The external electric field changes the sequence and the electronic transition spectral intensity of NaH excited states.