Home

Citation: Gao Tao, Wang Hong-Yan, Huang Zheng, Zhu Zheng-He, Sun Ying, Wang Xiao-Lin, Fu Yi-Bei. Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO₂ Molecule[J]. Acta Physico-Chimica Sinica, ;1999, 15(12): 1082-1087. doi: 10.3866/PKU.WHXB19991206 shu

Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO₂ Molecule

1.
Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065

Received Date: 17 March 1999
Available Online: 15 December 1999

The ground electronic state X 5Σ + g and the reasonable dissociation limits of the PuO2 molecule are derived based on the Atomic and Molecular Reactive Statics. In the MP2 (The HF calculation followed by a second-order Moller-Plesset correlation) level, using the RECP(relativistic effective core potential) for Pu atom and 6 311G* basis for O atom , the present work has optimized the equilibrium geometry for the linear O-Pu-O( D ∞h ), ground state X 5Σg + of PuO2, whose equilibrium nuclear distance and dissociation energy are 0.180 04nm and 12.551 eV respectively. And the metastable structure Pu-O-O( C ∞v )is found for the first time, which is 6.79 eV higher than the stable structure. The analytical potential energy function for the ground state X 5Σg + of PuO 2 has also been derived using many body expansion method, the potential energy function is successfully used for describing the equilibrium geometry of PuO 2 and PuOO, which is adequately accurate in the whole region for the dynamical research.
- PuO2,
- Ground sttes,
- Relativistic effective core potential(RECP),
- Potential energy function
1. [1]
  Liang TANG , Jingfei NI , Kang XIAO , Xiangmei LIU . Synthesis and X-ray imaging application of lanthanide-organic complex-based scintillators. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1892-1902. doi: 10.11862/CJIC.20240139
2. [2]
  Ruilin Han , Xiaoqi Yan . Comparison of Multiple Function Methods for Fitting Surface Tension and Concentration Curves. University Chemistry, 2024, 39(7): 381-385. doi: 10.3866/PKU.DXHX202311023
3. [3]
  Zongpei Zhang , Yanyang Li , Yanan Si , Kai Li , Shuangquan Zang . Developing a Chemistry Experiment Center Employing a Multifaceted Approach to Serve High-Quality Laboratory Education. University Chemistry, 2024, 39(7): 13-19. doi: 10.12461/PKU.DXHX202404041
4. [4]
  Ruming Yuan , Pingping Wu , Laiying Zhang , Xiaoming Xu , Gang Fu . Patriotic Devotion, Upholding Integrity and Innovation, Wholeheartedly Nurturing the New: The Ideological and Political Design of the Experiment on Determining the Thermodynamic Functions of Chemical Reactions by Electromotive Force Method. University Chemistry, 2024, 39(4): 125-132. doi: 10.3866/PKU.DXHX202311057
5. [5]
  Conghao Shi , Ranran Wang , Juli Jiang , Leyong Wang . The Illustration on Stereoisomers of Macrocycles Containing Multiple Chiral Centers via Tröger Base-based Macrocycles. University Chemistry, 2024, 39(7): 394-397. doi: 10.3866/PKU.DXHX202311034
6. [6]
  Xiping Luo , Xing Wang , Shengxiang Yang , Jianzhong Guo , Yuxuan Wang , Xuejuan Yang . Innovative “One Body, Dual Wings” Embedded Talent Cultivation Model: Practice in the Construction of Applied Chemistry Major at Zhejiang Agriculture and Forestry University. University Chemistry, 2024, 39(3): 205-209. doi: 10.3866/PKU.DXHX202309058
7. [7]
  Haiping Wang . A Streamlined Method for Drawing Lewis Structures Using the Valence State of Outer Atoms. University Chemistry, 2024, 39(8): 383-388. doi: 10.12461/PKU.DXHX202401073
8. [8]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
9. [9]
  Jiahong ZHENG , Jingyun YANG . Preparation and electrochemical properties of hollow dodecahedral CoNi₂S₄ supported by MnO₂ nanowires. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1881-1891. doi: 10.11862/CJIC.20240170
10. [10]
  Weihua Jiang , Yongsheng Zhou , Qiaoqiao Teng . Progressive Teaching Model in the Practice and Exploration of Ideological and Political Education in Laboratory Courses: Taking the Organic Chemistry Experiment “Synthesis of Aspirin” as an Example. University Chemistry, 2024, 39(2): 99-104. doi: 10.3866/PKU.DXHX202306028
11. [11]
  Wei Zhong , Dan Zheng , Yuanxin Ou , Aiyun Meng , Yaorong Su . K原子掺杂高度面间结晶的g-C₃N₄光催化剂及其高效H₂O₂光合成. Acta Physico-Chimica Sinica, 2024, 40(11): 2406005-. doi: 10.3866/PKU.WHXB202406005
12. [12]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
13. [13]
  Yong Shu , Xing Chen , Sai Duan , Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102
14. [14]
  Lijun Huo , Mingcun Wang , Tianyi Zhao , Mingjie Liu . Exploration of Undergraduate and Graduate Integrated Teaching in Polymer Chemistry with Aerospace Characteristics. University Chemistry, 2024, 39(6): 103-111. doi: 10.3866/PKU.DXHX202312059
15. [15]
  Xiaolei Jiang , Fangdong Hu . Exploring the Mirror World in Organic Chemistry: the Teaching Design of “Enantiomers” from the Perspective of Curriculum and Ideological Education. University Chemistry, 2024, 39(10): 174-181. doi: 10.3866/PKU.DXHX202402052
16. [16]
  Yangrui Xu , Yewei Ren , Xinlin Liu , Hongping Li , Ziyang Lu . 具有高传质和亲和表面的NH₂-UIO-66基疏水多孔液体用于增强CO₂光还原. Acta Physico-Chimica Sinica, 2024, 40(11): 2403032-. doi: 10.3866/PKU.WHXB202403032
17. [17]
  Yingran Liang , Fei Wang , Jiabao Sun , Hongtao Zheng , Zhenli Zhu . Construction and Application of a New Experimental Device for Determination of Alkaline Metal Elements by Plasma Atomic Emission Spectrometry Based on Solution Cathode Glow Discharge: An Alternative Approach for Fundamental Teaching Experiments in Emission Spectroscopy. University Chemistry, 2024, 39(5): 380-387. doi: 10.3866/PKU.DXHX202312024
18. [18]
  Jiaxing Cai , Wendi Xu , Haoqiang Chi , Qian Liu , Wa Gao , Li Shi , Jingxiang Low , Zhigang Zou , Yong Zhou . 具有0D/2D界面的InOOH/ZnIn₂S₄空心球S型异质结用于增强光催化CO₂转化性能. Acta Physico-Chimica Sinica, 2024, 40(11): 2407002-. doi: 10.3866/PKU.WHXB202407002
19. [19]
  Xuanzhu Huo , Yixi Liu , Qiyu Wu , Zhiqiang Dong , Chanzi Ruan , Yanping Ren . Integrated Experiment of “Electrolytic Preparation of Cu₂O and Gasometric Determination of Avogadro’s Constant: Implementation, Results, and Discussion: A Micro-Experiment Recommended for Freshmen in Higher Education at Various Levels Across the Nation. University Chemistry, 2024, 39(3): 302-307. doi: 10.3866/PKU.DXHX202308095
20. [20]
  Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060

Get Citation

PDF

XML

Metrics

PDF Downloads(2245)
Abstract views(3169)
HTML views(16)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO2 Molecule

Metrics

通讯作者: 陈斌, bchen63@163.com

Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO₂ Molecule