CAJ | 학술논문

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.
채용Gaussian 03연건중적B3LYP、B3P86등방법화6-311G、3-21G、D95、6-311＋＋G、MTS-mall、DGTZVP2、DGTZVP등기조대BeO화BeF분자적기태궤하구형진행료결구우화화빈솔계산.근거우화화빈솔계산적결과진행분석비교,최종학정D95、6-311G、MTSmall위최우기조.연후용동양적방법대우선출래적기조분별대BeO화BeF분자적기태분자진행단점능소묘계산.용Murrell-Sorbie함수표시출분자해석세능함수,득출상관계수화력상수,병계산출각개분자적광보수거,결과여실험치문합교호병차우우기타문헌치.
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 scanned to the ground state molecules of BeO and BeF molecules.By using the Murrell-Sorbie potential energy function to refer to a function potential energy of molecular analysis,related coefficient and force constant were obtained,and the spectral data of each molecule was calculated.The results were in good agreement with the experimental data and proved to be better than other literature values.