中文摘要：

利用原子分子反应静力学的有关原理,推导出了BeF分子的合理离解极限;采用密度泛函理论的B3P86方法,在6-311G,6-311＋＋G,6-311G（3df,3pd）,cc-PVQZ和cc-PVTZ基组下,对BeF分子基态的平衡结构、离解能和谐振频率进行了优化计算,利用B3P86/6-311G（3df,3pd）对BeF分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合Murrell-Sorbie势能函数.由拟合得到的势能函数,计算与X^2∑^＋态相应的光谱常数（Be,eα,ωe和eωχe）,其结果与实验符合得较好.

英文摘要：

The possible electronic states and their reasonable dissociation limits for BeF are determined based on the atomic and molecular reaction statics.The energy,equilibrium geometry and harmonic frequency of the ground state X2∑＋ have been calculated by using density functional theory B3P86 method and the basis sets of 6-311G,6-311＋＋G,6-311G（3df,3pd）,cc-PVQZ and cc-PVTZ.The whole potential curve as a function of the Be-F distance was scanned using B3P86/6-311G（3df,3pd）.And then the calculated potential was fitted by a least square fitted to the Murrell-Sorbie function. And last spectroscopy constants（Be, αe, ωe, and ωeΧe） were calculated,which are in good agreement with the experimental data.