Electron affinities, molecular structures, and thermochemistry of the fluorine, chlorine and bromine substituted methyl radicals

Molecular Physics

Volumn 100, Issue 23, 2002, Pages 3615-3648

  Li, Qian Shu ^a   Zhao, Jun Fang ^a   Xie, Yaoming ^b   Schaefer III, Henry F ^b  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE; CHLORINE; DISSOCIATION; ELECTRON ENERGY LEVELS; FLUORINE; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS; THERMODYNAMIC PROPERTIES;

DISSOCIATION ENERGIES; ELECTRON AFFINITIES; METHYL RADICALS; THERMOCHEMISTRY; VIBRATIONAL FREQUENCIES;

FREE RADICALS;

EID: 0037059174     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/0026897021000021804     Document Type: Article

References (126)

1. Young, D. C., and McKee, M. L., 1999, Computational Chemistry: Review of Current Trends, Vol. 3, edited by J. Leszczynski.
2. Hebestreit, K., Stutz, J., Rosen, D., Matveiv, D., Peleg, M., Luria, M., and Platt, U., 1999, Science, 283, 55.
3. Cobourn, J. W., and Winters, H. F., 1979, J. Vacuum Sci. Technol., 16, 391.
4. Gottscho, R. A., Smolinsky, G., and Burton, R. H., 1982, J. appl. Phys., 53, 5908
5. Smolinsky, G., Gottscho, R. A., and Abys, S. A., 1989, J. appl. Phys., 54, 3582.
6. Tsai, B. P., Johnson, R. D., and Hudgens, J. W., 1989, J. phys. Chem., 93, 5334.
7. (a) Herzberg, G., and Shoosmith, J., 1956, Can. J. Phys., 34, 523
8. (b) Herzberg, G., and Shoosmith, J., 1961, Proc. R. Soc. Lond. A, 262, 291.
9. Yamada, C., Hirota, E., and Kawaguchi, K., 1978, J. chem. Phys., 75, 5256.
10. Ellison, G. B., Engelking, P. C., and Lineberger, W. C., 1978, J. Amer. chem. Soc., 100, 2556.
11. Hirota, E., 1983, J. chem. Phys., 87, 3375
12. Endo, Y., Yamada, C., Saito, S., Hirota, E., 1983, J. chem. Phys., 79, 1605.
13. Howard, C. J., and Evenson, K. M., 1976, J. chem. Phys., 64, 197.
14. Fessenden, R. W., and Schuler, R. H., 1965, J. chem. Phys., 43, 2704.
15. Deyerl, H. J., Alconcel, L. S., and Continetti, R. E., 2001, J. phys. Chem. A 105, 552.
16. Ma, Z.-X., Liao, C.-L., Ng, C. Y., Ma, N. L., and Li, W. K., J. chem. Phys., 99, 6470.
17. Li, Z.-J., and Francisco, J. S., 1999, J. chem. Phys., 110, 817.
18. Dixon, D. A., Feller, D., and Peterson, K. A., 1997, J. phys. Chem. A, 101, 9405.
19. Becke, A. D., 1988, Phys. Rev. A, 38, 3098.
20. Lee, C., Yang, C., and Parr, R. G., 1988, Phys. Rev. B, 37, 785.
21. Perdew, J. P., 1986, Phys. Rev. B, 33, 8822
22. Perdew, J. P., 1986, Phys. Rev. B, 34, 7046.
23. The BHandHLYP method implemented in the Gaussian programs has the formula, 0.5*Ex(LSDA)+0.5*Ex(HF)+0.5*Delta-Ex(B88)+Ec(LYP), which is not precisely the formulation proposed in Becke, A. D., 1993, J. chem. Phys., 98, 1373.
24. Becke, A. D., 1993, J. chem. Phys., 98, 5648.
25. 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, D. K., 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., and Pople, J. A., 1998, Gaussian 98, Revision A.7 (Pittsburgh, PA: Gaussian, Inc.).
26. Rienstra-Kiracofe, J. C., Tschumper, G. S., Schaefer, H. F., Nandi, S., and Ellison, G. B., 2002, Chem. Rev., 102, 231.
27. (a) Huzinaga, S., 1965, J. chem. Phys., 42, 1293
28. (b) Dunning, T. H., 1970, J. chem. Phys., 53, 2823
29. (c) Dunning, T. H., and Hay, P. J., 1997, Modern Theoretical Chemistry, Vol. 3, edited by H. F. Schaefer (New York: Plenum Press), p. 1.
30. Schäfer, A., Horn, H., and Ahlrichs, R., 1992, J. chem. Phys., 97, 2571.
31. Martin, J. D. D., and Hepburn, J. W., 1998, J. chem. Phys., 109, 8139.
32. Blondel, C., Cacciani, P., Delsart, C., and Trainham, R., 1989, Phys. Rev. A., 40, 3698.
33. Ignatyev, I. S., and Schaeffer, H. F., J. Amer. Chem. Soc., 121, 6904.
34. Ruscic B., Litorja, M., and Asher, R. L., 1999, J. phys. Chem. A., 103, 8625.
35. (a) Holt, P. L., McCurdy, K. E., Weisman, K. B., Adams, J. S., and Engel, P. S., 1984, J. chem. Phys., 81, 3349
36. (b) Kelly, P. B., and Wester, S. G., 1988, Chem. Phys. Lett., 151, 253
37. (c) Triggs, N. E., Zahedi, M., Nibler, J. W., DeBarber, P., and Valentini, J. J., 1992, J. chem. Phys., 96, 1822
38. (d) Amano, T., Bernath, P. F., Yamada, C., Endo, Y., and Hirota, E., 1982, J. chem. Phys., 77, 5284
39. (e) Snelson, A., 1970, J. phys. Chem., 74, 537.
40. Marynick, D. S., and Dixon, D. A., 1977, Proc. Natl Acad. Sci. USA, 74, 410.
41. Mucha, J. A., Jennings, D. A., Evenson, K., and Hougen, J. T. 1977, J. molec. Spectrosc., 68, 122.
42. Levchenko, S. V., and Krylov, A. I., J. phys. Chem. A, 2002, 106, 5169.
43. Mallard, W. G., and Lindstrom, P. J., 2001, NIST Chemistry Webbook, NIST Standard Reference Data Base Number 69 (Gaithersburg, MD: National Institute of Standards and Technology)
44. Graul, S. T., and Squires, R. R., 1990, J. Amer. chem. Soc., 112, 2517.
45. Mayer, P. M., and Radom, L., 1998, J. phys. chem. A, 102, 4918.
46. Born, M., Ingemann, S., and Nibbering, N. M. M., 2000, Intl J. Mass Spectrom., 194, 103.
47. Hudgens, J. W., Dulcey, C. S., Long, G. R., and Bogan, D. J., 1987, J. chem. Phys., 87, 4546
48. Jacox, M. E., 1981, Chem. Phys., 59, 199
49. Yamada, C., and Hirota, E., 1986, J. molec. Spectrosc., 116, 101.
50. Dearden, D. V., Hudgens, J. W., Johnson, R. D., Tsai, B. P., and Kafafi, S. A., 1992, J. phys. Chem., 96, 585.
51. Lee, E. P. F., Dyke, J. M., and Mayhew, C. A., 1998, J. phys. Chem., 102, 8349.
52. (a) Lias, S. G., Bartmess, J. E., Liebman, J. F., Holms, J. L., Levin, R. D., and Mallard, W. G., 1988, J. phys. Chem., Ref. Data, 17, Suppl. 1
53. (b) Sulliven, S. A., 1977, Ph.D. thesis, California Institute of Technology
54. (c) Bartmess, J. E., Scott, J. A., and McIver, R. T., 1979, J. Amer. chem. Soc., 101, 6046
55. (d) Bohme, D. K., Lee-Ruff, E., and Young, L. B., 1972, J. Amer. chem. Soc., 94, 5153
56. (e) Richardson, J. H., Stephenson, L. M., and Brauman, J. I., 1975, Chem. Phys. Lett., 30, 17.
57. Carver, T. G., and Andrews, L., 1969, J. chem. Phys., 50, 5100.
58. Jacox, M. E., 1980, J. molec. Spectrosc., 81, 349.
59. Yamada, C., and Hirota, E., 1983, J. chem. Phys., 78, 1703.
60. Fessenden, R. W., and Schuler, R. H., 1965, J. chem. Phys., 43, 2704.
61. Pasto, D. J., 1987, J. org. Chem., 52, 3062.
62. Miller, D. M., Allen, W. D., and Schaefer, H. F., 1996, Molec. Phys., 88, 727.
63. Ricca, A., 1999, J. phys. Chem. A, 103, 1876.
64. Dixon, D. A., Feller, D., and Sandrone, G., 1999, J. phys. Chem. A, 103, 4744.
65. Wang, J. L.-F., Margrave, J. L., and Franklin, J. L., 1974, J. chem. Phys., 60, 2158.
66. Dispert, H., and Lacmann, K., 1978, Intl J. Mass. Spectrom. Ion Phys., 28, 49.
67. Harland, P. W., Cradock, S., and Thynne, J. C., 1972, Intl J. Mass. Spectrom. Ion. Phys., 10, 169.
68. Paulino, J. A., and Squires, R. R., 1991, J. Amer. chem. Soc., 113, 5573.
69. (a) Milligan, D. E., Jacox, M. E., and Comeford, J. J., 1966, J. chem. Phys., 44, 4058
70. (b) Milligan, D. E., and Jacox, M. E., 1968, J. chem. Phys., 48, 2265
71. (c) Forney, D., Jacox, M. E., and Irikura, K. K., 1994, J. chem. Phys., 101, 8290
72. (d) Carlson, G. A., and Pimentel, G. C., 1966, J. chem. Phys., 44, 4053
73. (e) Bozlee, B. J., and Nibler, J. W., 1986, J. chem. Phys., 84, 3798.
74. Endon, Y., Saito, S., and Hirota, E., 1983, Can. J. Phys., 79, 1605.
75. Sears, T. J., Temps, F., Wagner, H. G. G., and Wolf, M., 1994, J. molec. Spectrosc., 168, 136.
76. Rodriquez, C. F., Bohme, D. K., and Hopkinson, A. C., 1996, J. phys. Chem., 100, 2942.
77. Holmes, J. L., and Lossing, F. P., 1988, J. Amer. chem. Soc., 110, 7343.
78. Jacox, M. E., and Milligan, D. E., 1970, J. chem. Phys., 53, 2688.
79. Andrews, L., and Smith, D. W., 1970, J. chem. Phys., 53, 2956.
80. Benson, S. W., and Weissman, M., 1982, Intl J. chem. Kinet., 14, 1287.
81. Jacox, M. E., and Milligan, D. E., 1971, J. chem. Phys., 54, 3935.
82. Mishra, S. P., Neilson, G. W., and Symons, M. C. R., 1973, J. chem. Soc. Faraday. Trans. ii, 69, 1425.
83. Andrews, L., Dyke, J. M., Jonathan, N., Keddar, N., and Morris, A., 1983, J. chem. Phys., 79, 4650.
84. Carver, T. G., and Andrews, L., 1969, J. chem. Phys., 50, 4235.
85. Hesse, C., Leray, C., and Rocin, J., 1971, Molec. Phys., 22, 137
86. Andrews, L., 1968, J. chem. Phys., 48, 972.
87. Hudgens, J. W., Johnson, R. D., Tsai, B. D., and Kafafi, S. A., 1990, J. Amer. chem. Soc., 112, 5763.
88. Robles, E. S. J., and Chen, P., 1994, J. phys. Chem., 98, 6919.
89. Foon, R., and Tait, K. B., 1972, J. chem. Soc. Faraday Trans. i, 68, 1121.
90. Current, J. H., and Burdett, J. K., 1969, J. phys. Chem., 73, 3504.
91. Reed, R. I., and Snedden, W., 1959, Trans Faraday. Soc., 55, 876.
92. Smith, D. W., and Andrews, L., 1971, J. chem. Phys., 55, 5295.
93. Mishra, S. P., Neilson, G. W., and Symons, M. C. R., 1974, J. chem. Soc. Faraday Trans., 270, 1165.
94. Davies, P. B., Liu, Y., and Liu, Z., 1993, Chem. Phys. Lett., 214, 305.
95. Carver, T. G., and Andrews, L., 1969, J. chem. Phys., 50, 4223.
96. Moc, J., 1999, Chem. Phys., 247, 365.
97. Andrews, L., Miller, J. H., and Prochaska, E. S., 1979, J. Amer. chem. Soc., 101, 7158.
98. Andrews, L., Wight, C. A., and Prochaska, F. T., Mcdonald, S. A., and Ault, B. S., 1978, J. molec. Spectrosc., 73, 120.
99. Andrews, L., Prochaska, F. T., and Ault, B. S., 1979, J. Amer. chem. Soc., 101, 9.
100. Kelsall, B. L., and Andrews, L., 1983, J. molec. Spectrosc., 97, 362.
101. Rogers, E. E., Abramowitz, S., Jacox, M. E., and Milligan, E., 1970, J. chem. Phys., 52, 2198.
102. Andrews, L., and Carver, T. G., 1968, J. chem. Phys., 49, 896.
103. Kharasch, M. S., Jenson, E. V., and Urry, W. H., 1947, J. Amer. chem. Soc., 69, 1100.
104. Rabilloud, R., 1965, Bull. Soc. chim. Fr., 2149.
105. Eberson, L., and Ekstroem, M., 1987, Acta Chem. Scand. B, 41, 41.
106. Ingermann, S., and Nibbering, N. M. M., 1985, J. chem. Soc. Perkin Trans. ii, 837.
107. Prochaska, F. T., Keelan, B. W., and Andrews, L., 1979, J. molec. Spectrosc., 76, 142.
108. Prochaska, F. T., and Andrews, L., 1980, J. chem. Phys., 73, 2651.
109. Carver, T. G., and Andrews, L., 1969, J. chem. Phys., 50, 4235.
110. Cooper, J., Hudson, A., and Jackson, R. A., 1972, Molec. Phys., 23, 209.
111. Bowles, A. J., Hudson, A., and Jackson, R. A., 1970, Chem. phys. Lett., 5, 552.
112. Gutsev, G. L., 1993, J. chem. Phys., 98, 7072.
113. Illenberger, E., Scheunemann, H.-U., and Baumgartel, H., 1979, Chem. Phys., 37, 21.
114. Paulino, J. A., and Squires, R. R., 1991, J. Amer. chem. Soc., 113, 1845.
115. Christodoulides, A. A., McCorkle, D. L., and Christophorou, L. G., 1984, Electron-Molecule Interactions and their Applications, Vol. 2, edited by L. G. Christophorou (New York: Academic Press) chap. 6.
116. Krajnovich, D., Huisken, F., Zhang, Z., Shen, Y. R., and Lee, Y. T., 1982, J. chem. Phys., 77, 5977.
117. Milligan, D. E., Jacox, M. E., McAuley, J. H., and Smith, C. E., 1973, J. molec. Spectrosc., 45, 377.
118. Prochaska, F. T., and Andrews, L., 1978, J. chem. Phys., 68, 5568.
119. Prochaska, F. T., and Andrews, L., 1978, J. phys. Chem., 82, 1731.
120. Keelan, B. W., and Andrews, L., 1979, J. phys. Chem., 83, 2488.
121. Jacox, M. E., 1978, Chem. Phys. Lett., 53, 192.
122. Prochaska, F. T., and Andrews, L., 1978, J. Amer. chem. Soc., 100, 2102.
123. Andrews, L., 1968, J. chem. Phys., 48, 972.
124. Maltsev, A. K., Nefedov, O. M., Hauge, R. H., Margrave, J. L., and Seyferth, D., 1971, J. phys. Chem., 75, 3984.
125. Pak, C., Xie, Y., Van Huis, T. J., and Schaefer, H. F., 1998, J. Amer. chem. Soc., 120, 11115.
126. King, R. A., Pettigrew, N. D., and Schaefer, H. F., 1997, J. chem. Phys., 107, 8536.