SeC(X~1Σ~+)基态的谐振频率与势能函数
Harmonic Frequency and Potential Energy Function for the Ground State X~1Σ~+ of SeC
-
摘要: 运用多种方法和多种基组,对SeC基态X1Σ+的平衡结构进行优化计算.计算结果与文献实验值进行比较,得出B3LYP/6-311++G(3df)基组为最优基组;然后对SeC基态X1Σ+进行谐振频率计算,得到谐振频率ωe=1 064.54 cm-1,并进行单点能扫描计算,用最小二乘法拟合为Murrell-Sorbie函数,由此势能函数参数计算与SeC基态X1Σ+相对应的光谱常数,结果与文献实验数据一致Abstract: The equilibrium structure of the ground state X1Σ+ of SeC had been calculated using different method and basis sets.The conclusion was made that the method B3LYP/6-311++G(3df) is the best one for the energy calculation of SeC by comparing the experimental data.The harmonic frequency and the whole potential curve for the ground state of SeC was further scanned using the method B3LYP/6-311++G(3df),a least square was then fitted to Murrell-Sorbie function,and finally the spectroscopy constants were...
下载: