^(14)NH自由基基态与第一激发单重态的结构与势能函数

Structure and Potential Energy Function for the Ground State and the First Excited Singlet State of ^(14)NH Radical

使用QCISD(T)/6-311++G(3df,2pd)和SAC-CI/D95(d)方法分别对14NH自由基的基态与第一激发单重态进行几何优化和离解能的计算,并进行了单点能扫描,同时用正规方程组拟合Murrell-Sorbie函数.利用得到的势能函数计算了与基态、第一激发单重态相对应的力常数(f2,f3,f4)和光谱数据(ωe,Be,eα,ωeχe),结果与实验数据符合的很好.

The equilibrium geometry and dissociation energy of the ground state and the first excited singlet state of ^14NH radical are calculated using QCISD（T）/6-311＋＋G（3df,2pd） and SAC-CI/D95（d） method respectively, and the point energies are further scanned. Then these points are fitted to Murrell-Sorbie function by the least squares fitting technique, and last the force constants （f2 ,f3 ,f4 ） and the spectroscopy constants （ωe,Be,αe,ωeχe） are calculated, which are in good agreement with the other theoretic and experimental data.