Adiabatic connection for kinetics

Journal of Physical Chemistry A

Volumn 104, Issue 21, 2000, Pages 4813-4815

  Lynch, Benjamin J ^a   Fast, Patton L ^a   Harris, Maegan ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CHEMICAL REACTIONS; CORRELATION METHODS; DATABASE SYSTEMS; ERRORS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

BINDING ENERGIES; DENSITY FUNCTIONAL THEORY; HARTREE-FOCK DENSITY FUNCTIONAL MODEL; PERDEW-WANG ONE PARAMETER MODEL FOR KINETICS; SYSTEMATIC ERROR;

REACTION KINETICS;

EID: 0033731344     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000497z     Document Type: Article

References (70)

1. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
2. (a) Harris, J.; Jones, R. O. J. Phys. F1974,4,1170.
3. (b) Gunnarsson, O.; Lundqvist, B. I. Phys. Rev. B 1976, 13, 4274.
4. Langreth, D. C; Perdew, J. P. Phys. Rev. B 1977, 75, 2884.
5. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12 974.
6. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
7. Pople, J. A.; Nesbet, R. K. J. Chem. Phys. 1954, 22, 1571.
8. (a) Slater, J. C. Phys. Rev. 1951, 81, 385.
9. (b) Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140A, 1133.
10. Vosko, S. H.; Wilk, L.; Nussair, M. Can. J. Phys. 1980, 58, 1200.
11. B(88): (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
12. (b) Becke, A. D. J. Chem. Phys. 1992, 98, 1372.
13. LYP: (a) Lee, C.; Yang, AV.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
14. (b) Miehlich, B.; Savin, A.; Press, H. Chem. Phys. Lett. 1989, 757, 200.
15. Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1992, 197, 499.
16. PW(91): (a) Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
17. (b) Perdew, J. P.; Chevary, J. A.; Vosko, J. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6771.
18. Perdew, J. P.; Burke, K.; Wong, Y. Phys. Rev. B 1996, 54, 16533.
19. Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Density Theory: Recent Progress and New Directions; Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: New York, 1998.
20. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
21. (a) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11 623.
22. (b) Stephens, P. J.; Devlin, F. J.; Ashvar, C. S.; Bak, K. L.; Taylor, P. R.; Frisch, M. J. ACS Symp. Ser. 1996, 629, 105.
23. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 706, 1063.
24. For a two-page minireview, see: Truhlar, D. G. Faraday Discuss. Chem. Soc. 1998, 770,362.
25. For recent surveys of twelve and six reactions, respectively, see: (a) Baker, J.; Muir, M.; Andzelm, J.; Scheiner, A. ACS Symp. Ser. 1996, 629, 342.
26. (b) Skokov, S.; Wheeler, R. A. Chem. Phys. Lett. 1997, 277, 251.
27. (a) Truong, T. N.; Duncan, W. J. Chem. Phys. 1994, 707, 7408.
28. (b) Zhang, Q.; Bell, R.; Truong, T. N. J. Phys. Chem. 1995, 99, 592.
29. Durant, J. L.; Chem. Phys. Lett. 1996, 256, 595.
30. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
31. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Revision A.7), Gaussian, Inc., Pittsburgh, PA, 1998.
32. Diedrich, D. L.; Anderson, J. B. J. Chein. Phys. 1994,100, 8089.
33. Linder, D. P.; Duan, X.; Page, M. J. Chem. Phys. 1996,104, 6298.
34. Stark, R.; Werner, H. J. J. Chem. Phys. 1996, 104, 6515.
35. Peterson, K. A.; Dunning, T. H., Jr. J. Phys., Chem. A 1997, 101, 6280.
36. Ramachandran, B.; Schrader, E. A., III; Senekowitsch, J.; Wyatt, R. E. J. Chem. Phys. 1999, 111, 3862.
37. Yu, X.; Li, S.-M.; Liu, J.-Y.; Xu, Z.-R; Li, Z.-S.; Sun, C.-C. J. Phys. Chem. A 1999, 103, 6402.
38. Kumaran, S. S.; Lim, K. P.; Michael, J. V. J. Chem. Phys. 1994, 202, 9487.
39. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 441.
40. Kurosaki, Y.; Takayanagi, T. J. Chem. Phys. 1999, 110, 10830.
41. Atkins, R. J. Phys. Chem. Ref. Data Monograph 1989, 1, 18.
42. Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471.
43. Jefferies, J. B.; Smith, G. P. J. Phys. Chem. 1986, 90, 487.
44. DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. In JPL Publication 92-20; Jet Propulsion Laboratory: Pasadena, 1992.
45. Fast, P. L.; Corchado, J. C.; Sanchez, M. L.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 3139.
46. (a) Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, P.; Frank, P.; Just, T.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 445.
47. (b) Sutherland, J. W.; Michael, J. V.; Klemm, R. B. J. Phys. Chem. 1986, 90, 5941.
48. Lee, J. H.; Michael J. V.; Payne, W. A.; Whytock, D. A.; Stief, L. J. J. Chem. Phys. 1976, 05, 3280.
49. Peng, J.; Hu, X.; Marshall, P. J. Phys. Chem. 1999, 103, 5307.
50. Xu, Z.-E; Li, S.-M.; Yu, Y.-X.; Li, Z.-S.; Sun, C.- C. J. Phys. Chem. 1999, 103, 4910.
51. Yu, Y.-X.; Li, S.-M.; Xu, Z. F.; Li, Z. S.; Sun, C. C. Chem. Phys. Lett. 1999, 302, 281.
52. Allison, T. C.; Lynch, G. C.; Tnihlar, D. G.; Cordon, M. S. J. Phys. Chem. 1996, 700, 13 575.
53. Truong, T. N.; Evans, T. J. J. Phys. Chem. 1994, 98, 9558.
54. Melissas, V. S.; Truhlar, D. G. J. Chem. Phys. 1993, 99, 3542.
55. Chuang, Y.-Y.; Radhakrishnan, M. L.; Fast, P. L.; Truhlar, D. G. J. Phys Chem. A 1999, 103, 4893.
56. Corchado, J. C.; Espinosa-Garcia, J.; Hu, W.-P.; Rossi, I.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 687.
57. Espinosa-Garcia, J.; Corchado, J. C. J. Chem. Phys. 1996, 705, 3517. -
58. Melissas, V. S.; Truhlar, D. G. J. Phys. Chem. 1994, 95, 875;
59. Atkinson, R. J. Phys. Chem. Ref. Data Monograph 1989, 7, 18.
60. Corchado, J. C.; Espinosa-Garcia, J.; Roberto-Neto, O.; Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1998, 702, 4899.
61. Experimental values of AE were taken from the database in Tratz, C. M.; Fast, P. I.; Truhlar; D. G. Phys. Chem. Comm. 1999, 14.
62. Pople, J. A.; Curtiss, L. A. J. Chem. Phys. 1991, 95, 4385.
63. See also: Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1997, 707, 3808.
64. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 25, 213.
65. Francl, M. M; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
66. Fast, P. L.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 3139.
67. (a) Becke, A. J. Chem. Phys. 1996, 104, 1040.
68. (b) Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242.
69. (a) Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334.
70. (b) Parr, C. A.; Truhlar, D. G. J. Phys. Chem. 1971, 75, 1844.