| HNO分子基态的结构与解析势能函数研究 |
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| 引用本文： | 赵俊,曾晖,朱正和.HNO分子基态的结构与解析势能函数研究[J].物理学报,2011,60(11):113102-113102. |
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| 作者姓名： | 赵俊 曾晖 朱正和 |
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| 作者单位： | 1. 长江大学物理科学与技术学院,荆州 434023;
2. 四川大学原子与分子物理研究所,成都 610065 |
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| 基金项目： | 国家自然科学基金(批准号:11047176, 10676025)和湖北省教育厅科学研究项目(批准号:Q20111305, B20101303)资助的课题. |
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| 摘 要： | 应用群论及原子分子反应静力学的方法, 导出了HNO分子基态电子态和合理的离解极限.利用优选出的密度泛函理论B3LYP方法结合6-311G **优化计算了HNO分子基态的平衡结构和谐振频率.计算结果表明基态HNO分子稳定态为CS构型,电子组态为X1A',平衡核间距分别为RH-N=0.1065 nm,RN-O=0.1200 nm,键角∠H-N-O=108.60°,离解能De=15.379 eV.基态简正振动频率分别为:弯曲振动频率ν1=1575.6351 cm-1,对称伸缩振动频率ν2=1673.2890 cm-1,反对称伸缩振动频率ν3=2837.7856 cm-1.在此基础上,应用多体项展式理论导出了基态HNO分子的全空间解析势能函数,该势能函数等值势能图准确再现了HNO分子平衡结构和离解能.
关键词：
势能函数
光谱常数
密度泛函方法
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| 关 键 词： | 势能函数 光谱常数 密度泛函方法 |
| 收稿时间： | 2011-04-14 |
The structure and analytical potential energy function of the ground state of HNO molecule |
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| Zhao Jun,Zeng Hui and Zhu Zheng-He.The structure and analytical potential energy function of the ground state of HNO molecule[J].Acta Physica Sinica,2011,60(11):113102-113102. |
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| Authors: | Zhao Jun Zeng Hui and Zhu Zheng-He |
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| Institution: | School of Physical Science and Technology, Yangtze University, Jingzhou 434023, China;School of Physical Science and Technology, Yangtze University, Jingzhou 434023, China;Institute of Atomic and Molecular Physics , Sichuan University, Chengdu 610065, China |
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| Abstract: | The ground electronic state and the reasonable dissociation limit of HNO molecule are determined based on the group theory and the atomic and molecular reaction statics.The energy,the equilibrium geometry and the harmonic frequency of the ground electronic state of HNO are calculated using the density functional theory B3LYP method in combination with the 6-311G basis set.The computational results show that the ground state of HNO molecule has CS symmetry,its ground electronic state is X1A',and the equilibr... |
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| Keywords: | potential energy function spectrum data density functional method |
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