Home

Citation: Ma Zhongxin, Dai Shushan. ab initio CALCULATION OF Mo₂[J]. Acta Physico-Chimica Sinica, ;1988, 4(04): 347-348. doi: 10.3866/PKU.WHXB19880404 shu

ab initio CALCULATION OF Mo₂

Ma Zhongxin ,
Dai Shushan

1.
Department of Chemistry; Yunnan University; Kunming

Received Date: 14 March 1988
Available Online: 15 August 1988

We have investigated the electronic structure and potential energy curve of molecule Mo_2 using ECP ab initio method at SCF and CI levels. Relativistic effective core potential have been used for molybdenum. It is found that the ground state of Mo_2 is
~1Σ_g~+: 1σ_g~2 1π_u~4 1δ_g~4 2σ_g~2.
It is predicted that the bond length are 1.75 and 2.01 at SCF and SCF+CI, respectively, and dissociation energy are 10.3 eV and 5.2 eV. As bond length increase, the correlation energy increase rapidly, and t a reasonable dissociation procedure at SCF+Cl level.
1. [1]
  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
2. [2]
  Heng-Su Liu , Xi-Ming Zhang , Ge-Hao Liang , Shisheng Zheng , Jian-Feng Li . Investigation of water structure and proton transfer within confined graphene by ab initio molecule dynamics and multiscale data analysis. Chinese Journal of Structural Chemistry, 2025, 44(6): 100596-100596. doi: 10.1016/j.cjsc.2025.100596
3. [3]
  Yufang GAO , Nan HOU , Yaning LIANG , Ning LI , Yanting ZHANG , Zelong LI , Xiaofeng LI . Nano-thin layer MCM-22 zeolite: Synthesis and catalytic properties of trimethylbenzene isomerization reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1079-1087. doi: 10.11862/CJIC.20240036
4. [4]
  Yi RU , Tao MENG , Zhaoteng XUE , Dongsen MAO . Synergistic catalysis of Al distribution and pore structure in ZSM-5 zeolite for bioethanol-to-propylene. Chinese Journal of Inorganic Chemistry, 2026, 42(2): 247-262. doi: 10.11862/CJIC.20250255
5. [5]
  Gengyuan Li , Yexin Wang , Song Gao , Shangda Jiang . Advances in Light-Induced Spin Polarization of Magnetic Molecules. University Chemistry, 2025, 40(12): 87-94. doi: 10.12461/PKU.DXHX202509112
6. [6]
  Ruiyun Liu , Ping Wang , Xuefei Wang , Feng Chen , Huogen Yu . Work-function-engineered Mo 4d electronic structure modulation in Mo₂C MXene cocatalyst for efficient photocatalytic H₂ evolution. Acta Physico-Chimica Sinica, 2025, 41(11): 100137-0. doi: 10.1016/j.actphy.2025.100137
7. [7]
  Wenbing Hu , Jin Zhu . Flipped Classroom Approach in Teaching Professional English Reading and Writing to Polymer Graduates. University Chemistry, 2024, 39(6): 128-131. doi: 10.3866/PKU.DXHX202310015
8. [8]
  Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
9. [9]
  Cen Zhou , Biqiong Hong , Yiting Chen . Application of Electrochemical Techniques in Supramolecular Chemistry. University Chemistry, 2025, 40(3): 308-317. doi: 10.12461/PKU.DXHX202406086
10. [10]
  Lanhui Zhang , Ruiyuan Xu , Yingying Weng , Wanmei Li . Sapindus: Endless Wonders of “Soap”, Infinite Possibilities of “Oil”. University Chemistry, 2025, 40(11): 210-215. doi: 10.12461/PKU.DXHX202412032
11. [11]
  Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
12. [12]
  Hongli CHEN , Ziling XU , Shiwen DU , Ting WANG , Liguang WU . Controlled preparation of HKUST-1 based on polyvinylpyrrolidone and CO₂ separation performance of its doped mixed-matrix membranes. Chinese Journal of Inorganic Chemistry, 2026, 42(3): 571-583. doi: 10.11862/CJIC.20250263
13. [13]
  Xiangyuan Zhao , Jinjin Wang , Jinzhao Kang , Xiaomei Wang , Hong Yu , Cheng-Feng Du . Ni nanoparticles anchoring on vacuum treated Mo2TiC2Tx MXene for enhanced hydrogen evolution activity. Chinese Journal of Structural Chemistry, 2023, 42(10): 100159-100159. doi: 10.1016/j.cjsc.2023.100159
14. [14]
  Dan Liu . 可见光-有机小分子协同催化的不对称自由基反应研究进展. University Chemistry, 2025, 40(6): 118-128. doi: 10.12461/PKU.DXHX202408101
15. [15]
  Yue Zhang , Xiaoya Fan , Xun He , Tingyu Yan , Yongchao Yao , Dongdong Zheng , Jingxiang Zhao , Qinghai Cai , Qian Liu , Luming Li , Wei Chu , Shengjun Sun , Xuping Sun . Ambient electrosynthesis of urea from carbon dioxide and nitrate over Mo₂C nanosheet. Chinese Chemical Letters, 2024, 35(8): 109806-. doi: 10.1016/j.cclet.2024.109806
16. [16]
  Jiao Li , Chenyang Zhang , Chuhan Wu , Yan Liu , Xuejian Zhang , Xiao Li , Yongtao Li , Jing Sun , Zhongmin Su . Defined organic-octamolybdate crystalline superstructures derived Mo₂C@C as efficient hydrogen evolution electrocatalysts. Chinese Chemical Letters, 2024, 35(6): 108782-. doi: 10.1016/j.cclet.2023.108782
17. [17]
  Xinyu Hou , Xuelian Yu , Meng Liu , Hengxing Peng , Lijuan Wu , Libing Liao , Guocheng Lv . Ultrafast synthesis of Mo₂N with highly dispersed Ru for efficient alkaline hydrogen evolution. Chinese Chemical Letters, 2025, 36(4): 109845-. doi: 10.1016/j.cclet.2024.109845
18. [18]
  Yuqiong Li , Bing Lan , Bin Guan , Chunlong Dai , Fan Zhang , Zifeng Lin . Molten Salt Derived Mo₂CT_x MXene with Excellent Catalytic Performance for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(9): 2306031-0. doi: 10.3866/PKU.WHXB202306031
19. [19]
  Hao Ren , Wen Zhao , Fangna Dai , Wenyue Guo . Finite Difference Solution of One-Dimensional Quantum Systems: (1) Fundamental Concepts and Infinite Square Well. University Chemistry, 2025, 40(3): 124-131. doi: 10.12461/PKU.DXHX202405145
20. [20]
  Yujing Chen , Hongqun Ouyang , Dan Zhao , Yanyan Chu , Zhengping Qiao . Recommendations for the Content and Instruction of the Physical Chemistry Experiment “Construction of Ternary Liquid-Liquid Phase Diagrams”. University Chemistry, 2025, 40(7): 359-366. doi: 10.12461/PKU.DXHX202409120

Get Citation

PDF

XML

Metrics

PDF Downloads(1718)
Abstract views(2649)
HTML views(103)

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

ab initio CALCULATION OF Mo2

Metrics

通讯作者: 陈斌, bchen63@163.com

ab initio CALCULATION OF Mo₂