| OCN4分子的光谱常数和非谐力场的从头算研究 |
| |
| 引用本文： | 王雪君,牟清光,朱子亮,王美山.OCN4分子的光谱常数和非谐力场的从头算研究[J].四川大学学报(自然科学版),2017,54(6):1281-1288. |
| |
| 作者姓名： | 王雪君 牟清光 朱子亮 王美山 |
| |
| 作者单位： | 潍坊科技学院,潍坊科技学院,鲁东大学物理与光电工程学院,潍坊科技学院 |
| |
| 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OCN_4分子的平衡态结构和光谱常数.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.
|
| 关 键 词： | OCN4，光谱常数，非谐性力场 |
| 收稿时间： | 2016/8/29 0:00:00 |
| 修稿时间： | 2016/11/14 0:00:00 |
Ab Initio study of spectroscopic constant and anharmonic force field of OCN4 |
| |
| WANG Xue-Jun,MOU Qing-Guang,ZHU Zi-Liang and WANG Mei-Shan.Ab Initio study of spectroscopic constant and anharmonic force field of OCN4[J].Journal of Sichuan University (Natural Science Edition),2017,54(6):1281-1288. |
| |
| Authors: | WANG Xue-Jun MOU Qing-Guang ZHU Zi-Liang and WANG Mei-Shan |
| |
| Institution: | School of Physics and Optoelectronic Engineering, Ludong University,Weifang University of Science and Technology,Weifang University of Science and Technology and School of Physics and Optoelectronic Engineering, Ludong University |
| |
| 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. |
| |
| Keywords: | OCN2 spectroscopic constants anharmonic force field |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《四川大学学报(自然科学版)》浏览原始摘要信息 |
| 点击此处可从《四川大学学报(自然科学版)》下载免费的PDF全文 |
|
