Citation: Qing Zhu ZHANG, Chuan Pu LIU, Shao Kun WANG, Xin Ji XIE, Miao ZHANG, Yue She GU. Theoretical Studies on CH₃SiH₃+H→CH₃SiH₂+H₂ Reaction with the Variational Transitional State Theory[J]. Chinese Chemical Letters, ;2000, 12(2): 119-122. shu

Theoretical Studies on CH₃SiH₃+H→CH₃SiH₂+H₂ Reaction with the Variational Transitional State Theory

School of Chemistry State Key Laboratory of Crystal Materials Shandong University Jinan 250100

Received Date: 6 April 1999

In this paper, the abstraction reaction of CH₃SiH₃ with H has been studied by using the "direct dynamics" method of variational transition-state theory, which is based on the information on geometries, frequencies and energies calculated by ab initio along the minimum energy path.The rate constants of the title reaction were calculated for the range of temperature 298-1700 K.The rate constants calculated match well with the experimental values.
- Variational transition state, tunneling effect, rate constants.
1. [1]
  Chaochao Wei , Ru Wang , Zhongkai Wu , Qiyue Luo , Ziling Jiang , Liang Ming , Jie Yang , Liping Wang , Chuang Yu . Revealing the size effect of FeS₂ on solid-state battery performances at different operating temperatures. Chinese Chemical Letters, 2024, 35(6): 108717-. doi: 10.1016/j.cclet.2023.108717
2. [2]
  Yaping Wang , Pengcheng Yuan , Zeyuan Xu , Xiong-Xiong Liu , Shengfa Feng , Mufan Cao , Chen Cao , Xiaoqiang Wang , Long Pan , Zheng-Ming Sun . Ti₃C₂T_x MXene in-situ transformed Li₂TiO₃ interface layer enabling 4.5 V-LiCoO₂/sulfide all-solid-state lithium batteries with superior rate capability and cyclability. Chinese Chemical Letters, 2024, 35(6): 108776-. doi: 10.1016/j.cclet.2023.108776
3. [3]
  Chen Chen , Jinzhou Zheng , Chaoqin Chu , Qinkun Xiao , Chaozheng He , Xi Fu . An effective method for generating crystal structures based on the variational autoencoder and the diffusion model. Chinese Chemical Letters, 2025, 36(4): 109739-. doi: 10.1016/j.cclet.2024.109739
4. [4]
  Yutong Xiong , Ting Meng , Wendi Luo , Bin Tu , Shuai Wang , Qingdao Zeng . Molecular conformational effects on co-assembly systems of low-symmetric carboxylic acids investigated by scanning tunneling microscopy. Chinese Journal of Structural Chemistry, 2025, 44(2): 100511-100511. doi: 10.1016/j.cjsc.2025.100511
5. [5]
  Yan-Ran Weng , Wen-Fu Tian , Wen-Jing Ding , Bi-He Ren , De-Hou Liu , Jia-Ying Tang , Feng Zhou , Xiao-Gang Chen , Xian-Jiang Song , Hui-Peng Lv , Yong Ai . Homochiral organic ferroelastics with plastic phase transition. Chinese Chemical Letters, 2025, 36(7): 110188-. doi: 10.1016/j.cclet.2024.110188
6. [6]
  Long Li , Kang Yang , Chenpeng Xi , Mengchao Li , Borong Li , Gui Xu , Yuanbin Xiao , Xiancai Cui , Zhiliang Liu , Lingyun Li , Yan Yu , Chengkai Yang . Highly-chlorinated inert and robust interphase without mineralization of oxide enhancing high-rate Li metal batteries. Chinese Chemical Letters, 2024, 35(6): 108814-. doi: 10.1016/j.cclet.2023.108814
7. [7]
  Manyu Zhu , Fei Liang , Lie Wu , Zihao Li , Chen Wang , Shule Liu , Xiue Jiang . Revealing the difference of Stark tuning rate between interface and bulk by surface-enhanced infrared absorption spectroscopy. Chinese Chemical Letters, 2025, 36(2): 109962-. doi: 10.1016/j.cclet.2024.109962
8. [8]
  Mingzhu Jiang , Panqing Wang , Qiheng Chen , Yue Zhang , Qi Wu , Lei Tan , Tianxiang Ning , Lingjun Li , Kangyu Zou . Enabling the Nb/Ti co-doping strategy for improving structure stability and rate capability of Ni-rich cathode. Chinese Chemical Letters, 2025, 36(6): 110040-. doi: 10.1016/j.cclet.2024.110040
9. [9]
  Biao Fang , Runwei Mo . PVDF-based solid-state battery. Chinese Journal of Structural Chemistry, 2024, 43(8): 100347-100347. doi: 10.1016/j.cjsc.2024.100347
10. [10]
  Jing Guo . Stacking solid-state electrolyte and aluminum pellets for anode-free solid-state batteries. Chinese Chemical Letters, 2025, 36(5): 110764-. doi: 10.1016/j.cclet.2024.110764
11. [11]
  Bin Feng , Tao Long , Ruotong Li , Yuan-Li Ding . Rationally constructing metallic Sn-ZnO heterostructure via in-situ Mn doping for high-rate Na-ion batteries. Chinese Chemical Letters, 2025, 36(2): 110273-. doi: 10.1016/j.cclet.2024.110273
12. [12]
  Xiaojun Wang , Yizhou Zhang , Linwei Guo , Jianwei Li , Peng Wang , Lei Yang , Zhiming Liu . V₂CT_X MXene-derived ammonium vanadate with robust carbon skeleton for superior rate aqueous zinc-ion batteries. Chinese Chemical Letters, 2025, 36(8): 111231-. doi: 10.1016/j.cclet.2025.111231
13. [13]
  Fanjun Kong , Jing Zhang , Yuting Tang , Chencheng Sun , Chunfu Lin , Tao Zhang , Wangsheng Chu , Li Song , Liang Zhang , Shi Tao . Introducing high-valence element into P2-type layered cathode material for high-rate sodium-ion batteries. Chinese Chemical Letters, 2025, 36(8): 110993-. doi: 10.1016/j.cclet.2025.110993
14. [14]
  Xinzhi Ding , Chong Liu , Jing Niu , Nan Chen , Shutao Xu , Yingxu Wei , Zhongmin Liu . Solid-state NMR study of the stability of MOR framework aluminum. Chinese Journal of Structural Chemistry, 2024, 43(4): 100247-100247. doi: 10.1016/j.cjsc.2024.100247
15. [15]
  Yuqing Zhu , Haohao Chen , Li Wang , Liqun Ye , Houle Zhou , Qintian Peng , Huaiyong Zhu , Yingping Huang . Piezoelectric materials for pollutants degradation: State-of-the-art accomplishments and prospects. Chinese Chemical Letters, 2024, 35(4): 108884-. doi: 10.1016/j.cclet.2023.108884
16. [16]
  Tianyi Hou , Yunhui Huang , Henghui Xu . Interfacial engineering for advanced solid-state Li-metal batteries. Chinese Journal of Structural Chemistry, 2024, 43(7): 100313-100313. doi: 10.1016/j.cjsc.2024.100313
17. [17]
  Huangjie Lu , Yingzhe Du , Peng Lin , Jian Lin . Separation of americium from lanthanides based on oxidation state control. Chinese Journal of Structural Chemistry, 2024, 43(10): 100344-100344. doi: 10.1016/j.cjsc.2024.100344
18. [18]
  Qiao Wang , Ziling Jiang , Chuang Yu , Liping Li , Guangshe Li . Research progress of inorganic sodium ion conductors for solid-state batteries. Chinese Chemical Letters, 2025, 36(6): 110006-. doi: 10.1016/j.cclet.2024.110006
19. [19]
  Mufan Cao , Long Pan , Yaping Wang , Xianwei Sui , Xiong Xiong Liu , Shengfa Feng , Pengcheng Yuan , Min Gao , Jiacheng Liu , Song-Zhu Kure-Chu , Takehiko Hihara , Yang Zhou , Zheng-Ming Sun . Mechanical-durable and humidity-resistant dry-processed halide solid-state electrolyte films for all-solid-state battery. Chinese Chemical Letters, 2025, 36(6): 110391-. doi: 10.1016/j.cclet.2024.110391
20. [20]
  Zhangran Ye , Zhixuan Yu , Jingming Yao , Lei Deng , Yunna Guo , Hantao Cui , Chongchong Ma , Chao Tai , Liqiang Zhang , Lingyun Zhu , Peng Jia . An ionically conductive and compressible sulfochloride solid-state electrolyte for stable all-solid-state lithium-based batteries. Chinese Chemical Letters, 2025, 36(8): 110272-. doi: 10.1016/j.cclet.2024.110272