Simultaneous adjustment of experimentally based enthalpies of formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory

Journal of Physical Chemistry A

Volumn 102, Issue 52, 1998, Pages 10889-10899

  Ruscic, Branko ^a   Michael, Joe V ^a   Redfern, Paul C ^a   Curtiss, Larry A ^a   Raghavachari, Krishnan ^b  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b LUCENT TECHNOLOGIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000588283     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983237e     Document Type: Article

References (75)

1. Chase, M. W., Jr.; Davies, C. A.; Downey, J. R., Jr.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Thermochemical Tables, 3rd ed.;
2. J. Phys. Chem. Ref. Data 1985, 14, Suppl. 1.
3. See also: Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.;
4. J. Phys. Chem. Ref. Data 1998, Monograph 9. Note that the 4th ed. reports the same values as the 3rd ed. for all compounds examined here.
5. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances; Hemisphere: New York, 1989; Vols. 1 and 2.
6. Berman, D. W.; Beauchamp, J. L.; Thorne, L. R. Int. J. Mass Spectrom. 1981, 39, 47.
7. Tsang, W. J. Phys. Chem. 1986, 90, 414.
8. Kumaran, S. S.; Su, M.-C.; Lim, K. P.; Michael, J. V.; Wagner, A. F.; Harding, L. B. J. Phys. Chem. 1996, 100, 7541.
9. Asher, R. L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
10. Skorobogatov, G. A.; Dymov, B. P.; Nedozrelova, I. V. Zh. Obshch. Khim. 1996, 66, 1834.
11. Skorobogatov, G. A.; Dymov, B. P.; Khripun, V. K. Kinet. Katal. 1991, 32, 252.
12. Zaslonko, I. S.; Mukoseev, Yu. K.; Skorobogatov, G. A.; Khripun, V. K. Kinet. Katal. 1990, 31, 1046.
13. Kumaran, S. S.; Su, M.-C.; Lim, K. P.; Michael, J. V. Chem. Phys. Lett. 1995, 243, 59.
14. Skorobogatov, G. A.; Dymov, B. P.; Nedozrelova, I. V. Zh. Obshch. Khim. 1996, 66, 1824.
15. Dymov, B. P.; Skorobogatov, G. A.; Khripun, V. K. Zh. Fiz. Khim. 1991, 65, 2085.
16. Hranisavljevic, J.; Carroll, J. J.; Su, M.-C.; Michael, J. V. Int. J. Chem. Kinet. 1998, 30, 859.
17. Hranisavljevic, J.; Michael, J. V. J. Phys. Chem. 1998, 102, 7668.
18. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989.
19. Syverud, A. N. Quarterly Technology Report T-009-2Q-69; Dow Chemical: Midland, MI, 1969.
20. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
21. The extension of G2 theory for third-row elements is given in Curtiss, L. A.; McGrath, M. P.; Blaudeau, J.-P.; Davis, N. E.; Binning, R. C., Jr.; Radom, L. J. Chem. Phys. 1995, 103, 6104.
22. For reviews, see: Curtiss, L. A.; Raghavachari, K. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluvier Academic Press: Netherlands, 1995; p 139.
23. Raghavachari, K.; Curtiss, L. A. In Modem Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 991.
24. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
25. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1998, 109, 42.
26. See, for example: Asher, R. L.; Appelman, E. H.; Tilson, J. L.: Litorja, M.; Berkowitz, J.; Ruscic, B. J. Chem. Phys. 1997, 106, 9111 and references therein.
27. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
28. Guest, M. F.; Pedley, J. B.; Horn, H. J. Chem. Thermodyn. 1969, 1, 345.
29. Garvin, D.; Parker, V. B.; Wagman, D. D.; Evans, W. H. Proceedings of the Fifth Biennial International CODATA Conference; Dreyfus, B., Ed.; Pergamon: Oxford, 1977; p 567.
30. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
31. Neugebauer, C. A.; Margrave, J. L. J. Phys. Chem. 1956, 60, 1318.
32. Kolesov, V. P.; Zenkov, I. D.; Skuratov, S. M. Zh. Fiz. Khim 1962, 36, 89.
33. Sinke, G. C. J. Phys. Chem. 1966, 70, 1326.
34. Neugebauer, C. A.; Margrave, J. L. J. Phys. Chem. 1958, 62, 1043.
35. Coomber, J. W.; Whittle, E. Trans Faraday Soc. 1967, 63, 1394.
36. Coomber, J. W.; Whittle, E. Trans Faraday Soc. 1967, 63, 608.
37. Corbett, P.; Tarr, A. M.; Whittle, E. Trans Faraday Soc. 1963, 59, 1609.
38. Goy, C. A.; Lord, A.; Pritchard, H. O. J. Phys. Chem. 1967, 71, 1086.
39. Lord, A.; Goy, C. A.; Pritchard, H. O. J. Phys. Chem. 1967, 71, 2705.
40. Coomber, J. W.; Whittle, E. Trans Faraday Soc. 1967, 63, 2656.
41. Coomber, J. W.; Whittle, E. Trans Faraday Soc. 1966, 62, 2183.
42. Arthur, N. L.; Gray, P. Trans. Faraday Soc. 1969, 65, 434.
43. Amphlett, J. C.; Whittle, E. Trans. Faraday Soc. 1966, 62, 1962.
44. Amphlett, J. C.; Whittle, E. Trans. Faraday Soc. 1968, 64, 2130.
45. Laurence, G. S. Trans. Faraday Soc. 1967, 63, 1155.
46. Boyd, R. K.; Downs, G. W.; Gow, J. S.; Horrex, C. J. Phys. Chem. 1963, 67, 719.
47. Tschuikow-Roux, E. J. Chem. Phys. 1965, 43, 2251.
48. Giles, R. D.; Whittle, E. Trans. Faraday Soc. 1965, 61, 1425.
49. Walker, L. C.; Sinke, G. C.; Perettie, D. J.; Janz, G. J. J. Am. Chem. Soc. 1970, 92, 4525.
50. Okafo, E. N.; Whittle, E. Int. J. Chem. Kinet. 1975, 7, 273.
51. See also: Okafo, E. N.; Whittle, E. Int. J. Chem. Kinet. 1975, 7, 287.
52. Ferguson, K. C.; Whittle, E. J. Chem. Soc., Faraday Trans. 1 1972, 68, 295.
53. See also: Ferguson, K. C.; Whittle, E. J. Chem. Soc., Faraday Trans. 1 1972, 68, 641.
54. Tucker, B. G.; Whittle, E. Trans. Faraday Soc. 1965, 61, 866.
55. Litorja, M.; Ruscic, B. J. Chem. Phys. 1977, 107, 9852.
56. Greenberg, E.; Hubbard, W. N. J. Phys. Chem. 1968, 72, 222.
57. Domalski, E. S.; Armstrong, G. T. J. Res. Natl. Bur. Stand., Sect. A 1967, 71, 105.
58. 4 (Part I, p 573) in JANAF (ref 1).
59. Ruscic, B. Previous unpublished result.
60. Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A. J. Chem. Phys. 1997, 106, 6764.
61. Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A. Mol. Phys. 1997, 91, 555.
62. Walter, T. A.; Lifshitz, C.; Chupka, W. A.; Berkowitz, J. J. Chem. Phys. 1969, 51, 3531.
63. Dyke, J. M.; Lewis, A. E.; Morris, A. J. Chem. Phys. 1984, 80, 1382.
64. Berkowitz, J. Private communication to P. Botschwina, see ref 58.
65. Horn, M.; Oswald, M.; Oswald, R.; Botschwina, P. Ber. Bunsen Ges. Phys. Chem. 1995, 99, 323.
66. Lifshitz, C.; Chupka, W. A. J. Chem. Phys. 1967, 47, 3439.
67. Ajello, J. M.; Huntress, W. T., Jr.; Rayermann, P. J. Chem. Phys. 1976, 64, 4746.
68. Powis, I. Mol. Phys. 1980, 39, 311.
69. Berman, D. W.; Beauchamp, J. L. Int. J. Mass Spectrom. 1981, 39, 47.
70. Bombach, R.; Dannacher, J.; Stadelmann, J.-P.; Vogt, J.; Thorne, L. R.; Beauchamp, J. L. Chem. Phys. 1982, 66, 403.
71. Noutary, C. J. J. Res. Natl. Bur. Stand. 1968, 72A, 479.
72. Loguinov, Y.; Takhistov, V. V.; Vatlina, L. P. Org. Mass Spectrom. 1981, 16, 239.
73. Fisher, E. R.; Armentrout, P. B. Int. J. Mass Spectrom. 1990, 101, R1.
74. Clay, J. T.; Walters, E. A.; Grover, J. R.; Willcox, M. V. J. Chem. Phys. 1994, 101, 2069.
75. Jarvis, G. K.; Boyle, K. J.; Mayhew, C. A.; Tuckett, R. P. J. Phys. Chem. A 1998, 102, 3219.