基态BeO、BeF的势能函数与结构

采用Gaussian 03软件中的B3LYP、B3P86等方法和6-311G、3-21G、D95、6-311++G、MTS-mall、DGTZVP2、DGTZVP等基组对BeO和BeF分子的基态几何构型进行了结构优化和频率计算.根据优化和频率计算的结果进行分析比较,最终确定D95、6-311G、MTSmall为最优基组.然后用同样的方法对优选出来的基组分别对BeO和BeF分子的基态分子进行单点能扫描计算.用Murrell-Sorbie函数表示出分子解析势能函数,得出相关系数和力常数,并计算出各个分子的光谱数据,结果与实验值吻合较好并且优于其他文献值.

Study on Structure and Potential Energy Function of the Ground State for BeO and BeF Molecules

The structures were optimized and the frequency calculated for the geometric structure of the ground state of BeO and BeF molecules by using the B3LYP,B3P86 and other methods in the software of Gaussian 03 and using the basic sets such as 6-311G,3-21G,D95,6-311++ G,MTSmall,DGTZVP2,DGTZVP.The comparison of the results of calculating the various basis sets showed that D95,6-311G,MTSmall were the optimal basis set.With the same methods,the selected basic sets,and the energies for the electronic state are scann...