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中文摘要：
利用密度泛函B3P86方法在cc-pVTZ基组水平上研究了不同外电场对MgF2分子基态键长、键角、偶极矩、电荷分布、能级分布的影响．结果表明随外电场强度增大，最高占据轨道与最低空轨道能隙变小，占据轨道的电子易于激发至空轨道，因而为研究MgF2材料的电致发光机制提供了一定的理论基础．
英文摘要：
The bond length, bond angle, dipole moment, charge distribution and energy level of MgF2 under different external electric field have been studied using density function theory B3P86 method with the basis set cc-pVTZ. It is shown that the HOMO-LUMO gaps become smaller and the electrons of the occupied orbital are apt to the virtual orbital as the external electric field intensity become strong. There-fore it provides a certain theoretical foundation for the study on the electroluminescent mechanism of MgF2 material.
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