Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4-n + OH→P (n = 0, 4) reactions

Theoretical Chemistry Accounts

Volumn 108, Issue 1, 2002, Pages 38-40

  Masgrau, Laura ^a   González Lafont, Àngels ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

CH4 + OH reaction; Kinetic isotope effects; Multicoefficient correlation methods; Reoriented dividing surface algorithm; Variational transition state theory rate constants

Indexed keywords

ISOTOPE;

ARTICLE; CALCULATION; CHEMICAL REACTION; ENERGY TRANSFER; KINETICS; METHODOLOGY; THEORY;

EID: 0036024490     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0357-7     Document Type: Article

References (32)

1. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
2. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
3. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
4. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
5. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
6. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
7. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
8. Gordon S, Mulac WA (1975) Int J Chem Kinet 1:289; Baulch DL, Bowers M, Malcom DG, Tuckerman RT (1986) J Phys Chem Ref Data 15:465, and references therein; Atkinson R, (1989) J Phys Chem Ref Data 1:18; Vaghjiani GL, Ravishankara AR (1991) Nature (London) 350:406; Dunlop JR, Tully FP (1993) J Phys Chem 97:11148; DeMore WB (1993) J Phys Chem 97:8564; DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) In: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, jpl Publication 97-4, Jet Propulsion Laboratory, Pasadena, CA; Gierczak T, Talukdar RK, Herndon SC, Vaghjiani GL, Ravishankara AR (1997) J Phys Chem A 101:3125
9. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
10. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
11. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
12. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
13. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
14. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
15. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
16. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
17. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
18. Truong TN, Truhlar DG (1990) J Chem Phys 93:1761; Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013; Melissas VS, Truhlar DG J Chem Phys (1993) 99:3542; Hu W-P, Liu Y-P, Truhlar DG (1994) J Chem Faraday Trans 90:1715; Dobbs KD, Dixon DA, Komornicki A (1993) J Chem Phys 98:8852; Schwartz M, Marshall P, Berry RJ, Ehlers CJ, Petersson GA (1998) J Phys Chem A 102:10074; Korchowiec J, Kawahara S, Matsumura K, Uchimaru T, Sugie M (1999) J Phys Chem A 103:3548; Espinosa-García J, Corchado JC (2000) J Chem Phys 112:5731; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 114:2154; Masgrau L, González-Lafont A, Lluch JM (2001) J Chem Phys 115:4515
19. Allison TC, Truhlar DG (1998) In: Modern methods for multidimensional dynamics computations in chemistry. World Scientific, Singapore, p 618; Pu J, Corchado JC, Truhlar DG (2001) J Chem Phys 115:6266
20. Allison TC, Truhlar DG (1998) In: Modern methods for multidimensional dynamics computations in chemistry. World Scientific, Singapore, p 618; Pu J, Corchado JC, Truhlar DG (2001) J Chem Phys 115:6266
21. Truhlar DG, Isaacson AD, Garrett BC (1985) In: Baer M (ed) Theory of chemical reaction dynamics. CRC, Boca Raton, vol IV, p 65
22. Tratz CM, Fast PL, Truhlar DG (1999) Phys Chem Comm 2:article 14, 1-10; Fast PL, Corchado JC, Sánchez ML, Truhlar DG (1999) J Phys Chem A 103:5129
23. Tratz CM, Fast PL, Truhlar DG (1999) Phys Chem Comm 2:article 14, 1-10; Fast PL, Corchado JC, Sánchez ML, Truhlar DG (1999) J Phys Chem A 103:5129
24. Garrett BC, Truhlar DG, Grev RS, Magnuson AW (1980) J Phys Chem 84:1730; Garrett BC, Truhlar DG (1979) J Am Chem Soc 101:4534; Garrett BC, Truhlar DG (1979) J Am Chem Soc 101:5207
25. Garrett BC, Truhlar DG, Grev RS, Magnuson AW (1980) J Phys Chem 84:1730; Garrett BC, Truhlar DG (1979) J Am Chem Soc 101:4534; Garrett BC, Truhlar DG (1979) J Am Chem Soc 101:5207
26. Garrett BC, Truhlar DG, Grev RS, Magnuson AW (1980) J Phys Chem 84:1730; Garrett BC, Truhlar DG (1979) J Am Chem Soc 101:4534; Garrett BC, Truhlar DG (1979) J Am Chem Soc 101:5207
27. Liu Y-P, Lynch GC, Truong TN, Lu D-h, Truhlar DG, Garrett BC (1993) J Am Chem Soc 115:2408
28. Duncan WT, Bell RL, Truong TN (1998) J Comp Chem 19:1039; Chuang Y-Y, Corchado JC, Truhlar DG (1999) J Phys Chem A 103:1140
29. Duncan WT, Bell RL, Truong TN (1998) J Comp Chem 19:1039; Chuang Y-Y, Corchado JC, Truhlar DG (1999) J Phys Chem A 103:1140
30. Villà J, Truhlar DG (1997) Theor Chem Acc 97:317
31. Corchado JC, Chuang Y-Y, Fast PL, Villà J, Hu W-P, Liu Y-P, Lynch GC, Nguyen KA, Jackels CF, Melissas VS, Lynch BJ, Rossi I, Coitiño EL, Fernández-Ramos A, Steckler R, Garrett BC, Isaacson AD, Truhlar DG (2000) POLYRATE 8.5.1. University of Minnesota, Minneapolis, (http://comp.chem.umn.edu/polyrate)
32. Corchado JC, Chuang Y-Y, Fast PL, Villà J, Hu W-P, Liu Y-P, Lynch GC, Nguyen KA, Jackels CF, Melissas VS, Lynch BJ, Rossi I, Coitiño EL, Fernández-Ramos A, Steckler R, Garrett BC, Isaacson AD, Truhlar DG (2001) POLYRATE 8.7. University of Minnesota, Minneapolis, (http://comp.chem.umn.edu/polyrate)