Home

Citation: XU Yong-Qiang, GAO Xiao-Ming, ZHANG Wei-Jun. Structure and Analytical Potential Energy Function of the Ground State of CuC and CuN Molecules[J]. Acta Physico-Chimica Sinica, ;2007, 23(07): 1075-1079. doi: 10.3866/PKU.WHXB20070721 shu

Structure and Analytical Potential Energy Function of the Ground State of CuC and CuN Molecules

1.
Laboratory of Environment Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, P.R.China

Received Date: 23 October 2006
Available Online: 21 May 2007

Based on effective core potential of Cu atom, the LANL2DZ basis set for Cu atom and the 6-311+(d) basis set for C and N atoms were used. At the same time, the necessary modification was made for the section of p orbit function of valence electrons basis set of Cu atom. The energies, equilibrium structure , and harmonic frequency of the ground state of CuC and CuNmolecules were calculated using density functional theory (B3LYP) method. Based on the theory of atomic and molecular statics, the reasonable dissociation limit and dissociation energy for the ground state of CuC and CuN molecules were derived. The potential energy curve scan for the ground state of CuC and CuN molecules was carried out with density function theory (B3LYP) method. Murrell-Sorbie analytical potential energy function and its Dunham expansion around equilibrium position were also derived with nonlinear least-square fit. At the same time, the spectroscopic constants for the ground state of CuC and CuN molecules were calculated following the formula of Herzberg and Dunham.
- CuC; CuN; Analytical potential energy function
1. [1]
  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
2. [2]
  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
3. [3]
  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
4. [4]
  Zhuomin Zhang , Hanbing Huang , Liangqiu Lin , Jingsong Liu , Gongke Li . Course Construction of Instrumental Analysis Experiment: Surface-Enhanced Raman Spectroscopy for Rapid Detection of Edible Pigments. University Chemistry, 2024, 39(2): 133-139. doi: 10.3866/PKU.DXHX202308034
5. [5]
  Zhenli Sun , Ning Wang , Kexin Lin , Qin Dai , Yufei Zhou , Dandan Cao , Yanfeng Dang . Visual Analysis of Hotspots and Development Trends in Analytical Chemistry Education Reform. University Chemistry, 2024, 39(11): 57-64. doi: 10.12461/PKU.DXHX202403095
6. [6]
  Zhening Lou , Quanxing Mao , Xiaogeng Feng , Lei Zhang , Xu Xu , Yuyang Zhang , Xueyan Liu , Hongling Kang , Dongyang Feng , Yongku Li . Practice of Implementing Blended Teaching in Shared Analytical Chemistry Course. University Chemistry, 2024, 39(2): 263-269. doi: 10.3866/PKU.DXHX202308089
7. [7]
  Yan Zhang , Ping Wang , Tiebo Xiao , Futing Zi , Yunlong Chen . Measures for Ideological and Political Construction in Analytical Chemistry Curriculum. University Chemistry, 2024, 39(4): 255-260. doi: 10.3866/PKU.DXHX202401017
8. [8]
  Xiaofei Zhou , Yu-Qing Cao , Feng Zhu , Li Qi , Linhai Liu , Ni Yan , Zhiqiang Zhu . Missions and Challenges of Instrumental Analysis Course in the New Era. University Chemistry, 2024, 39(6): 174-180. doi: 10.3866/PKU.DXHX202310058
9. [9]
  Zunxiang Zeng , Yuling Hu , Yufei Hu , Hua Xiao . Analysis of Plant Essential Oils by Supercritical CO₂Extraction with Gas Chromatography-Mass Spectrometry: An Instrumental Analysis Comprehensive Experiment Teaching Reform. University Chemistry, 2024, 39(3): 274-282. doi: 10.3866/PKU.DXHX202309069
10. [10]
  Lijun Dong , Pengcheng Du , Guangnong Lu , Wei Wang . Exploration and Practice of Independent Design Experiments in Inorganic and Analytical Chemistry: A Case Study of “Preparation and Composition Analysis of Tetraammine Copper(II) Sulfate”. University Chemistry, 2024, 39(4): 361-366. doi: 10.3866/PKU.DXHX202310041
11. [11]
  Jingyi Chen , Fu Liu , Tiejun Zhu , Kui Cheng . Practice of Integrating Ideological and Political Education into Raman Spectroscopy Analysis Experiment Course. University Chemistry, 2024, 39(2): 140-146. doi: 10.3866/PKU.DXHX202310111
12. [12]
  Wei Shao , Wanqun Zhang , Pingping Zhu , Wanqun Hu , Qiang Zhou , Weiwei Li , Kaiping Yang , Xisheng Wang . Design and Practice of Ideological and Political Cases in the Course of Instrument Analysis Experiment: Taking the GC-MS Experiment as an Example. University Chemistry, 2024, 39(2): 147-154. doi: 10.3866/PKU.DXHX202309048
13. [13]
  Liuchuang Zhao , Wenbo Chen , Leqian Hu . Discussion on Improvement of Teaching Contents about Common Evaluation Parameters in Analytical Chemistry. University Chemistry, 2024, 39(2): 379-391. doi: 10.3866/PKU.DXHX202308079
14. [14]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
15. [15]
  Guangming Yang , Yunhui Long . Design and Implementation of Analytical Chemistry Curriculum Based on the Learning Community of Teachers and Students. University Chemistry, 2024, 39(3): 132-137. doi: 10.3866/PKU.DXHX202309089
16. [16]
  Yifan Xie , Liyun Yao , Ruolin Yang , Yuxing Cai , Yujie Jin , Ning Li . Application of Comparative Pedagogy in Instrumental Analysis Experiment Teaching. University Chemistry, 2024, 39(3): 266-273. doi: 10.3866/PKU.DXHX202309068
17. [17]
  Min Gu , Huiwen Xiong , Liling Liu , Jilie Kong , Xueen Fang . Rapid Quantitative Detection of Procalcitonin by Microfluidics: An Instrumental Analytical Chemistry Experiment. University Chemistry, 2024, 39(4): 87-93. doi: 10.3866/PKU.DXHX202310120
18. [18]
  Qiang Xu , Rong Zhang , Liyan Zhang , Jinxuan Liu , Shuo Wu , Rongwen Lv . Exploration and Practice of Ideological and Political Education Construction in the Course of Practical Instrument Analysis Theory. University Chemistry, 2024, 39(6): 132-136. doi: 10.3866/PKU.DXHX202311018
19. [19]
  Tian Li , Liping Zhang , Ling Liu , Ruifang Li , Longfei Mao , Hui Yang . Reform and Practice of Analytical Chemistry Teaching under the Guidance of Course Ideology and Politics. University Chemistry, 2024, 39(6): 189-194. doi: 10.3866/PKU.DXHX202310014
20. [20]
  Tianlong Zhang , Jiajun Zhou , Hongsheng Tang , Xiaohui Ning , Yan Li , Hua Li . Virtual Simulation Experiment for Laser-Induced Breakdown Spectroscopy (LIBS) Analysis. University Chemistry, 2024, 39(6): 295-302. doi: 10.3866/PKU.DXHX202312049

Get Citation

PDF

XML

Metrics

PDF Downloads(2750)
Abstract views(3278)
HTML views(72)

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