OCN4分子的光谱常数和非谐力场的从头算研究

Ab Initio study of spectroscopic constant and anharmonic force field of OCN4

摘要:

利用DFT (B3LYP, B3PW91和B3P86方法)和MP2方法结合cc-pVnZ (n=D,T)基组计算了OCN4分子的平衡态结构和光谱数据。三种密度泛函理论结合各基组进行的理论计算得到的结果非常接近，并且比MP2方法的计算结果与参考数据更接近，在方法的使用上对结果产生的影响并不明显，将基组从DZ增大到TZ时可以看到明显的数据变化，通过将我们的理论结果与参考数据进行比较发现，DFT方法结合TZ基组给出了更合理的理论计算结果。

Abstract:

Abstract: We calculate the equilibrium geometry structure and the anharmonic force field of OCN4 by using B3LYP, B3p86, B3pw91 and MP2 methods combining  with cc-pVnZ (n=D,T) basis sets. From the calculated results, we can see that the calculated values of DFT methods are very close to each other and excellent agreement well with experimental values. Comparing with the changes caused by methods, the basis sets playing the predominant role. Overall, the DFT methods combining cc-pVTZ basis set provide more reliable results of spectroscopic constants and anharmonic force field of OCN4.