Home

Citation: Xin Zhang, Peinan He. 浅谈物理化学中过渡态的搜索方法[J]. University Chemistry, ;2021, 36(8): 201201. doi: 10.3866/PKU.DXHX202012018 shu

浅谈物理化学中过渡态的搜索方法

Xin Zhang ^, ,
Peinan He

State Key Laboratory of Chemical Resource Engineering, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, China

Corresponding author: Xin Zhang, zhangxin@mail.buct.edu.cn
Received Date: 11 December 2020

在物理化学教学中，过渡态理论是化学动力学学习的重点和难点。通过三种计算方法搜索反应过渡态，并展示了温度对吉布斯自由能、反应速率常数的影响，让学生对过渡态和反应过程有更加直观、清晰的认识，帮助学生更好地丰富和理解化学动力学理论。
- Transition state,
- Chemical kinetics,
- Physical chemistry
1. [1]
2. [2]
3. [3]
4. [4]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Schlegel, G. E.; Scuseria, M. A.; Robb, J. R.; Cheeseman, G.; Scalmani, V.; Barone, G. A.; Petersson, H.; et al. Gaussian 16, Revision C. 01; Gaussian Inc.:Wallingford CT, USA, 2016.
5. [5]
  Dennington, R.; Keith, T. A.; Millam, J. M. GaussView, Version 6; Semichem Inc.:Shawnee Mission, KS, 2016.
6. [6]
  Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
7. [7]
  Lee, C.; Yang, W.; Parr. R. G.Phys. Rev. B 1988, 37, 785.
8. [8]
  Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
9. [9]
  Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comput. Chem. 1983,4, 294.
1. [1]
  Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, 2024, 39(4): 100-106. doi: 10.3866/PKU.DXHX202308044
2. [2]
  Dexin Tan , Limin Liang , Baoyi Lv , Huiwen Guan , Haicheng Chen , Yanli Wang . Exploring Reverse Teaching Practices in Physical Chemistry Experiment Courses: A Case Study on Chemical Reaction Kinetics. University Chemistry, 2024, 39(11): 79-86. doi: 10.12461/PKU.DXHX202403048
3. [3]
  Bing Sun . Practice of Ideological and Political Education in Physical Chemistry Courses for Non-Chemistry Majors. University Chemistry, 2024, 39(8): 28-35. doi: 10.3866/PKU.DXHX202311080
4. [4]
  Shiqi Zhang , Heng Zhang , Aiwen Lei . 从物理化学的角度看化学能的利用. University Chemistry, 2025, 40(6): 310-315. doi: 10.12461/PKU.DXHX202408124
5. [5]
  Xu Liu , Chengfang Liu , Jie Huang , Xiangchun Li , Wenyong Lai . Research on the Application of Diversified Teaching Models in the Teaching of Physical Chemistry. University Chemistry, 2024, 39(8): 112-118. doi: 10.3866/PKU.DXHX202402021
6. [6]
  Ruming Yuan , Laiying Zhang , Xiaoming Xu , Pingping Wu , Gang Fu . Application of Mathematica in Visualizing Physical Chemistry Formulas. University Chemistry, 2024, 39(8): 375-382. doi: 10.3866/PKU.DXHX202401030
7. [7]
  Rong Zhang , Yufang Pan , Sanlai Luo , Dan Wang . Exploration and Practice of Teaching Reform in Physical Chemistry for Pharmacy Majors. University Chemistry, 2025, 40(4): 166-173. doi: 10.12461/PKU.DXHX202406101
8. [8]
  Meirong Cui , Mo Xie , Jie Chao . Design and Reflections on the Integration of Artificial Intelligence in Physical Chemistry Laboratory Courses. University Chemistry, 2025, 40(5): 291-300. doi: 10.12461/PKU.DXHX202412015
9. [9]
  Liping Guo , Hongmei Wang , Li Song , Mengli Li , Haiyang Guo . Reform and Practice of Exercise Lecture in Physical Chemistry Based on the Project-Driven Learning. University Chemistry, 2025, 40(7): 62-70. doi: 10.12461/PKU.DXHX202409102
10. [10]
  Mei Yan , Qun Wang , Chongshen Guo . Exploring Nobel Prizes: A Journey of Discovery in Physical Chemistry. University Chemistry, 2025, 40(7): 380-386. doi: 10.12461/PKU.DXHX202409063
11. [11]
  Feixue Gao , Lu Zhao , Xiangjian Shen , Junlin Yang , Yongjun Chen . Optimizing the Funding Allocation in Physical Chemistry, Improving the Grant Effectiveness of Science Foundation. Acta Physico-Chimica Sinica, 2024, 40(3): 2309009-0. doi: 10.3866/PKU.WHXB202309009
12. [12]
  Changhao Wang , Jieting Qin , Ying Zhang , Hongtao Bian , Jiani Ma , Xin Bo , Yashao Chen . SPOC平台支撑的物理化学教学实践研究. University Chemistry, 2025, 40(8): 38-44. doi: 10.12461/PKU.DXHX202410001
13. [13]
  Jing Yang , Sijing Chen . 基于师范类专业认证理念的物理化学课程建设与实践探索. University Chemistry, 2025, 40(8): 72-77. doi: 10.12461/PKU.DXHX202410066
14. [14]
  Tongqi Ye , Qi Wang , Yuewen Ye , Yanqing Wang , Hongyang Zhou , Xianghua Kong . Reflection on the Reform of Physical Chemistry Teaching under the Background of “Intelligent Chemical Engineering”. University Chemistry, 2024, 39(3): 167-173. doi: 10.3866/PKU.DXHX202308116
15. [15]
  Hongmei Zhao , Ziqiang Lu , Song Li , Xingyu Li , Chengting Zi , Xingli Fan , Xiangdong Qin . Exploration and Practice of Physical Chemistry Teaching under the Guidance of Course Ideological and Political Education. University Chemistry, 2024, 39(3): 210-217. doi: 10.3866/PKU.DXHX202309006
16. [16]
  Jianmin Hao , Ruifeng Wu , Ying Wang , Yijia Bai , Xuechuan Gao , Yuying Du . Reform and Practice of Physical Chemistry Course Based on Enhanced Process Assessment and Evaluation. University Chemistry, 2024, 39(8): 78-83. doi: 10.3866/PKU.DXHX202311103
17. [17]
  Congyi Wu . Advice for Young Teachers to Promote Teaching Level of Physical Chemistry. University Chemistry, 2024, 39(11): 15-19. doi: 10.3866/PKU.DXHX202402054
18. [18]
  Yanling Luo , Xuejie Qi , Rui Shen , Xuling Peng , Xiaoyan Han . Design and Implementation of Ideological and Political Education in the Physical Chemistry Course at Traditional Chinese Medicine Universities: A Case Study of the Phase Diagram of Water. University Chemistry, 2024, 39(11): 9-14. doi: 10.3866/PKU.DXHX202402003
19. [19]
  Chang Guo , Haipeng Yang , Hui Fang , Yingguo Zhao , Yating Li . 基于深度学习的物理化学课程DOK教学实践初探——以弯曲液面附加压力和蒸气压教学为例. University Chemistry, 2025, 40(6): 28-36. doi: 10.12461/PKU.DXHX202408049
20. [20]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117

Get Citation

PDF

XML

Metrics

PDF Downloads(16)
Abstract views(2303)
HTML views(286)

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