Ab initio study of rate constants of the reaction: HCN + OH → CN + H2O

Theoretical Chemistry Accounts

Volumn 108, Issue 6, 2002, Pages 341-346

  Wang, Chao Yang ^a   Zhang, Shaowen ^a   Li, Qian Shu ^a,b  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

Ab initio direct dynamics; Canonical variational transition state theory; Hydrogen cynanide; Rate constant; Small curvature tunneling

Indexed keywords

CYANIDE; HYDROGEN; HYDROXIDE; WATER;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL REACTION; ENERGY; GEOMETRY; HYDROGEN ABSTRACTION; MOLECULAR DYNAMICS; TEMPERATURE;

EID: 0036882792     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0395-1     Document Type: Article

References (30)

1. Melius CF (1987) In: Theoretical studies of the chemical reaction involved in the ignition of nitramines. Proceeding of the 24th JANAF combustion meeting. National Bureau of Standards, Washington, DC
2. Eberius KH (1973) In: 14th international symposium on combustion. The Combustion Institute, Pittsburgh, p 775
3. Miller JA, Bowman CT (1989) Prog Energy Combust Sci 15: 287
4. Haynes BS, Iverach D, Kirov NY (1975) In: 15th international symposium on combustion. The Combustion Institute, Pittsburgh, p 1103
5. Haynes BS (1976) Combust Flame 28: 113
6. Morley C (1976) Combust Flame 27: 189
7. Fenimore CP (1976) Combust Flame 26: 249
8. Lobert JM, Scharffe DH, Hao WM, Crutzen PJ (1990) Nature 346: 552
9. Murad E, Swider W, Moss RA, Toby S (1984) Geophys 11: 147
10. Szekely A, Hanson RK, Bowman CT (1984) Int J Chem Kinet 16: 1609
11. Jacobs A, Wahl M, Wellar R, Wolfrum J (1988) Chem Phys Lett 144: 203
12. Wooldridge ST, Hanson RK, Bowman CT (1995) Int J Chem Kinet 27: 1075
13. Miller JA, Melius CF (1986) In: 21st international symposium on combustion. The Combustion Institute, Pittsburgh, p 919
14. Lin MC, He Y, Melius F (1992) Int J Chem Kinet 24: 1103
15. Xu X-Z, Li Z-H, Liu R-Z (1997) Acta Physico-Chim Sin 13: 769 (in Chinese)
16. Chuang YY, Corchado JC, Fast PL, Villà J, Hu W-P, Liu Y-P Lynch GC, Jackels CF, Nguyen KA, Gu MZ, Rossi I, Isaacson EL, Truhlar DG (1999) Polyrate version 8.2. University of Minnesota, MN
17. Isaacson AD, Truhlar DG (1982) J Chem Phys 76: 1380
18. Truhlar DG, Isaacson AD, Skodje RT, Garrett BC (1982) J Phys Chem 86: 2252
19. Truhlar DG, Isaacson AD, Garret BC (1985) In: Baer M (ed) Theory of chemical reaction dynamics, vol 4. CRC, Boca Raton, FL, p 65
20. Steckler R, Hu W-P, Liu Y-P, Lynch GC, Garret BC, Isaacson AD, Melissas VS, Lu D-H, Troung TN, Rai SN, Hancock GC, Lauderdale JG, Joseph T, Truhlar DG (1995) Comput Phys Commun 88: 341
21. Liu Y-P, Lynch GC, Troung TN, Lu D-H, Truhlar DG, Garrett BC (1993) J Am Chem Soc 115: 2408
22. Lide DR (ed) (1992-1993) CRC handbook of chemistry and physics, 73rd edn. CRC Boca Raton, FL, Sect 9
23. Demaison J, Durbrulle A, Boucher D, Burie J, Typke V (1979) J Mol Spectosc 76: 1
24. Shapley WA, Bacskay GB (1999) J Phys Chem A 103: 4514
25. Palma A, Semprini E, Stefani F, Talamo A (1996) J Chem Phys 105: 5091
26. Atkison R, Baulch DL, Kerr JA, Rossi MJ, Troe J (1999) J Phys Chem Ref Data Suppl 28, Appendix 1
27. Louis F, Gonzalez C, Huie RE, Kurylo MJ (2000) J Phys Chem 104: 2931
28. King CM, Nixon ER (1968) J Phys Chem 48: 1685
29. Chase MW (1998) J Phys Chem Ref Data Monogr 9
30. Shimanouchi T (1972) NSRDS-NBS 39