| OCN2分子的光谱常数和非谐力场的从头算研究 |
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| 引用本文： | 王雪君,朱子亮,王美山.OCN2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(5):1013-1020. |
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| 作者姓名： | 王雪君 朱子亮 王美山 |
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| 作者单位： | 鲁东大学物理与光电工程学院,潍坊科技学院,鲁东大学物理与光电工程学院 |
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| 摘 要： | 基于密度泛函理论中的B3LYP,B3p86和B3pw91三种方法和二阶微扰(MP2)方法分别结合Dunning相关一致基组cc-pVnZ(n=D,T)和aug-cc-pwCVDZ对OCN_2分子进行了理论研究,在选定的方法和基组的理论水平下计算分子的平衡态结构参数,然后在此结构基础上在同样的理论水平下计算分子平衡态光谱常数以及非谐力场.将理论计算的平衡态几何结构、基态转动常数和离心畸变常数等与已有的理论数据和实验数据进行了比较,通过比较,发现B3PW91和B3P86方法计算该分子的光谱常数和非谐力场得到的理论数值比B3LYP方法的理论结果要好.同时对振转相互作用常数,三阶和四阶力常数、科里奥利耦合常数和部分离心畸变常数进行合理的预测.
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| 关 键 词： | OCN2 光谱常数 非谐性力场 |
| 收稿时间： | 2016/6/6 0:00:00 |
| 修稿时间： | 2016/7/3 0:00:00 |
Ab Initio study of spectroscopic constant and anharmonic force field of OCN2 |
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| WANG Xue-Jun,ZHU Zi-Liang and WANG Mei-Shan.Ab Initio study of spectroscopic constant and anharmonic force field of OCN2[J].Journal of Sichuan University (Natural Science Edition),2017,54(5):1013-1020. |
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| Authors: | WANG Xue-Jun ZHU Zi-Liang and WANG Mei-Shan |
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| Institution: | School of Physics and Optoelectronics Engineering, Ludong University,Weifang University of Science and Technology and School of Physics and Optoelectronics Engineering, Ludong University |
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| Abstract: | we calculate the equilibrium geometry structure of OCN2 by using B3LYP, B3p86, B3pw91 and MP2 methods combining with cc-pVnZ (n=D,T) and aug-cc-pwCVDZ basis sets. On this base, we obtain the spectroscopic constants and anharmonic force field of OCN2. Then we compared the results of equilibrium geometry structures, rotational constants, vibration-rotation interaction constants that we obtained from the calculation with the relevant experiment and theoretical data. In addition, we also predict the quartic and sextic centrifugal distortion constants, coliolis constants, third-order and forth-order force constants of OCN2. |
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| Keywords: | OCN2 spectroscopic constants anharmonic force field |
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