DFT and ab initio study on the reaction mechanism of CH2SH + O2

Theoretical Chemistry Accounts

Volumn 121, Issue 3-4, 2008, Pages 201-207

  Tang, Yi Zhen ^a   Pan, Ya Ru ^a   Sun, Jing Yu ^a   Sun, Hao ^a   Wang, Rong Shun ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

CH2SH; Mechanism; O2; Transition state

Indexed keywords

EID: 53549096499     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-008-0466-z     Document Type: Article

References (21)

1. R Atkinson JN Pitts Jr SM Aschrmann 1984 J Phys Chem 88 1584 10.1021/j150652a029
2. F Yin D Grosjean JH Seinfeld 1990 J Atmos Chem 11 309 10.1007/BF00053780
3. PH Wine NM Kreutter CA Gump AR Ravishankara 1981 J Phys Chem 85 2660 10.1021/j150618a019
4. GS Tyndall AR Ravishankara 1989 J Phys Chem 93 2426 10.1021/j100343a041
5. E Martinez J Albaladejo 2000 Atmos Environ 34 5295 10.1016/S1352-2310(00) 00348-4
6. SK Wang QZ Zhang JH Zhou YS Gu 2004 Acta Chimi Sin 62 550
7. E Martinez J Albaladejo 1999 Chem Phys Lett 308 37 10.1016/S0009-2614(99) 00579-5
8. PF Chang TT Wang NS Wang 2000 J Phys Chem A 104 5525 10.1021/jp000294a
9. YZ Tang H Sun YR Pan RS Wang 2007 Int J Quantum Chem 107 1495 10.1002/qua.21291
10. C Anastasi M Broomfield 1992 J Phys Chem 96 696 10.1021/j100181a034
11. TS Dibble 2002 Chem Phys Lett 355 193 10.1016/S0009-2614(02)00211-7
12. Olivella S, Bofill JM, Solé A (2001) Chem Eur J 7:3377. doi :10. 1002/1521-3765(20010803)7:15〈3377::AID-CHEM3377〉 3.0.CO;2-8
13. VM Ramírez-Ramírez L Serrano-Andrés I Nebot-Gil 2006 Theor Chem Acc 116 637 10.1007/s00214-006-0109-1
14. A Schocker M Uetake N Kanno K Tonokura 2007 J Phys Chem A 111 6622 10.1021/jp0682513
15. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al (1998) Gaussian 03; Gaussian, Pittsburgh PA
16. LA Curtiss K Raghavachari PC Redfern JA Pople 1998 J Chem Phys 109 7764 10.1063/1.477422
17. AG Baboul LA Curtiss K Raghavachari 1999 J Chem Phys 110 7650 10.1063/1.478676
18. Pl Fast JC Corchado DG Truhlar 1999 J Phys Chem A 103 5129 10.1021/jp9903460
19. BJ Lynch Y Zhao DG Truhlar 1999 J Phys Chem A 109 1643 10.1021/jp045847m
20. HT Zhang ZY Zhou AF Jalbout 2003 THEOCHEM 663 73 10.1016/j.theochem.2003. 08.068
21. L Zhu JW Bozzelli 2006 J Phys Chem A 110 6923 10.1021/jp056209m