Mechanism of the Reactions F+Cl2→ClF+Cl and Cl'F+Cl→Cl'+ClF

Acta Physico - Chimica Sinica

Volumn 17, Issue 2, 2001, Pages 110-

  Wang, Zun Yao ^a,b   Xiao, He Ming ^a   Li, Jin Shan ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b YANCHENG INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Chlorine; Density functional theory; Fluorine; Halogen; Reaction mechanism; Transition state

Indexed keywords

EID: 0346977455     PISSN: 10006818     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (19)

1. Garrett B C, Abusalbi N, Koun D J. J. Chem. Phys., 1985, 83: 2252
2. Last I, Baer M. J. Chem. Phys., 1984, 80 (7): 3246
3. Tamagake K, Setser D W, Sung J P. J. Chem. Phys., 1980, 73 (5): 2203
4. Cohen M J, Willetts A, Handy N C. Chem. Phys. Letters, 1994, 223: 459
5. Wei J, Meng Q, Su T. J. Chem. Phys., 1995, 102 (17): 6675
6. Yasushi O, Ohgi T, Osamu K. THEOCHEM., 1998, 429: 187
7. Hohenberg P, Kohn W. Phys. Rev. B, 1964, 136: 864
8. Kohn W, Sham L J. Phys. Rev. A, 1965, 140: 1133
9. Becke A D. J. Chem. Phys., 1992, 97: 9173
10. Lee C, Yang W, Parr G R. Phys. Rev. B, 1988, 37: 785
11. Chen ZX, Xiao HM. Chem. J. of Chinese University, 1999, 20 (5): 782
12. Gong XD, Xiao HM. Chem. J. of Chinese University, 1999, 20 (6): 918
13. Chen ZX, Xiao HM, Song WY. THEOCHEM., 1999, 460: 167
14. Wang ZY, Chen ZX, Xiao HM, et al. Acta Chimica Sinica, 2000, 58(3): 267
15. Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 94, Revision E. 1, Gaussian, Inc., Pittsburgh PA, 1995
16. Hahre W J, Radom L, Schleyer P V R, et al. Ab Initio Molecular Orbital Theory, New York: Wiley, 1986
17. Simons J, Jorgensen P, Taylor H, et al. J. Phys. Chem., 1983, 87: 2745
18. Bannerjee A, Adams N, Simons J, et al. J. Phys. Chem., 1985, 89: 52
19. Cerjan C J, Miller W H. J. Chem. Phys., 1981, 75: 2800