An ab initio quasi-classical direct dynamics investigation of the F + C2H4 → C2H3F + H product energy distributions

Physical Chemistry Chemical Physics

Volumn 1, Issue 6, 1999, Pages 999-1011

  Bolton, Kim ^a,c   Schlegel, H Bernhard ^a   Hase, William L ^a   Song, Kihyung ^b  

^a WAYNE STATE UNIVERSITY   (United States)

^b Korea National University of Education   (South Korea)

^c UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE; FLUORINE;

ARTICLE; CALCULATION; CHEMICAL REACTION; COVALENT BOND; ENERGY; FORCE; THEORY;

EID: 0033559873     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a808650h     Document Type: Article

References (106)

1. 1 D. R. Lide, Jr. and D. Christensen, Spectrochim. Acta, 1961, 17, 665.
2. 2 M. C. Lin and M. H. Back, Can. J. Chem., 1966, 44, 2357.
3. 3 L. F. Loucks and K. J. Laidler, Can. J. Chem., 1967, 45, 2795.
4. 4 J. M. Parson and Y. T. Lee, J. Chem. Phys., 1972, 56, 4658.
5. 5 J. L. Duncan, I. J. Wright and D. Van Lerberghe, J. Mol. Spectrosc., 1972, 42, 463.
6. 6 W. E. Jones, S. D. MacKnight and L. Teng, Chem. Rev., 1973, 73, 407.
7. 7 J. V. Michael and G. N. Suess, Chem. Phys., 1973, 58, 2807.
8. 8 J. G. Moehlmann, J. T. Gleaves, J. W. Hudgens and J. D. McDonald, J. Chem. Phys., 1974, 60, 4790.
9. 9 J. A. Cowfer and J. V. Michael, Chem. Phys., 1975, 62, 3504.
10. 10 J. M. Farrar and Y. T. Lee, J. Chem. Phys., 1976, 65, 1414.
11. 11 J. H. Lee, J. V. Michael, W. A. Payne and L. J. Stief, J. Chem. Phys., 1978, 68, 1817.
12. 12 M. G. Moss, M. D. Ensminger, G. M. Stewart, D. Mordaunt, and J. D. McDonald, J. Chem. Phys., 1980, 73, 1256.
13. 13 G. V. Pukals'kaya, N. F. Chebotarev, V. B. Kolovskii and S. Ya. Pashezhetskii, Kinet. Katal., 1980, 21, 1063.
14. 14 K. Sugawara, K. Okuzaki and S. Sato, Chem. Phys. Lett., 1981, 78, 259, Bull. Chem. Soc. Jpn., 1981, 54, 2872.
15. 14 K. Sugawara, K. Okuzaki and S. Sato, Chem. Phys. Lett., 1981,78, 259, Bull. Chem. Soc. Jpn., 1981, 54, 2872.
16. 15 P. D. Pacey and J. H. Wimalasena, J. Phys. Chem., 1984, 88, 5657.
17. 16 A. B. Trenwith, J. Chem. Soc., Faraday Trans. 2, 1986, 82, 457.
18. 17 P. D. Lightfoot and M. J. Pilling, J. Phys Chem., 1987, 91, 3373.
19. 18 Y. Simon, J. F. Foucaut and G. Scacchi, Can. J. Chem., 1988, 66, 2142.
20. 19 J. W. Davies and M. J. Pilling. In Bimolecular Reactions, ed. M. N. R. Ashfold and J. E. Baggott, Royal Society of Chemistry, London, 1989, pp. 171-208.
21. 20 G. N. Robinson, R. E. Continett and Y. T. Lee, J. Chem. Phys., 1990, 92, 275.
22. 21 M. A. Hanning-Lee, N. J. B. Green, M. J. Pilling and S. H. Robertson, J. Phys. Chem., 1993, 97, 860.
23. 22 Y. Feng, J. T. Niiranen, A. Benosura, V. D. Knyazev, D. Gutman and W. Tsang, J. Phys. Chem., 1993, 97, 871.
24. 23 R. A. Marcus, J. Chem. Phys., 1975, 62, 1372.
25. 24 G. Worry and R. A. Marcus, J. Chem. Phys., 1977, 67, 1636.
26. 25 V. B., Kontecky, K. Kontecky and L. Salem, J. Am. Chem. Soc., 1977, 99, 842.
27. 26 D. J. Zvijac and L. C. Light, Chem. Phys., 1977, 21, 411; D. J.Zvijac, S. Mukamel and J. Ross, Chem. Phys., 1977, 67, 2007.
28. 26 D. J. Zvijac and L. C. Light, Chem. Phys., 1977, 21, 411; D. J. Zvijac, S. Mukamel and J. Ross, Chem. Phys., 1977, 67, 2007.
29. 27 C. S. Sloane and W. L. Hase, Faraday Discuss. Chem. Soc., 1977, 62, 210.
30. 28 W. L. Hase, G. Mrowka, R. J. Brudzynski and C. S. Sloane, Faraday Discuss. Chem. Soc., 1978, 69, 3548; 1980, 72, 6321.
31. 28 W. L. Hase, G. Mrowka, R. J. Brudzynski and C. S. Sloane,Faraday Discuss. Chem. Soc., 1978, 69, 3548; 1980, 72, 6321.
32. 29 D. T. Clar, I. W. Scanlan and J. C. Walton, Chem. Phys. Lett., 1978, 55, 102.
33. 30 W. L. Hase, R. J. Wolf and C. S. Sloane, J. Chem. Phys., 1979, 71, 2911, 1982, 76, 2771.
34. 30 W. L. Hase, R. J. Wolf and C. S. Sloane, J. Chem. Phys., 1979, 71,2911, 1982, 76, 2771.
35. 31 S. Nagase, T. Fueno and K. Morokuma, J. Am. Chem. Soc., 1979, 101, 5849.
36. 32 M. Quack, Chem. Phys., 1980, 51, 353.
37. 33 S. Nagase and C. W. Kern, J. Am. Chem. Soc., 1980, 102, 4513.
38. 34 S. Kato and K. Morokuma, J. Chem. Phys., 1980, 72, 206.
39. 35 L. B. Hardin, J. Am. Chem. Soc., 1981, 103, 7469.
40. 36 W. L. Hase, D. M. Ludlow, R. J. Wolf and T. J. Schlick, J. Phys. Chem., 1981, 85, 958.
41. 37 W. L. Hase and K. C. Bhalla, J. Chem. Phys., 1981, 75, 2807.
42. 38 W. L. Hase and D. G. Buckowski, J. Comput. Chem., 1982, 3, 335.
43. 39 W. L. Hase and H. B. Schlegel, J. Phys. Chem., 1982, 86, 3901.
44. 40 H. B. Schlegel, J. Phys. Chem., 1982, 86, 4878.
45. 41 H. B. Schlegel, K. C. Bhalla and W. L. Hase, J. Phys. Chem., 1982, 86, 4883.
46. 42 W. L. Hase, D. G. Buckowski and K. N. Swamy, J. Phys. Chem., 1983, 87, 2754.
47. 43 K. N. Swamy and W. L. Hase, J. Phys. Chem., 1983, 87, 4715.
48. 44 J. C. Light, J. Chem. Phys., 1964, 40, 3221.
49. 45 P. Pechukas and J. C. Light, J. Chem. Phys., 1965, 42, 3281.
50. 46 S. A. Safron, N. D. Weinstein, D. R. Herschbach and J. C. Tully, Chem. Phys. Lett., 1972, 12, 564.
51. 47 G. H. Peslherbe, H. Wang and W. L. Hase, J. Am. Chem. Soc., 1996, 118, 2257.
52. 48 G. H. Peslherbe and W. L. Hase, J. Chem. Phys., 1996, 104, 7882.
53. 49 C. Doubleday, Jr., K. Bolton, G. H. Peslherbe and W. L. Hase, J. Am. Chem. Soc., 1996, 118, 9922; K. Bolton, W. L. Hase and C.Doubleday, Jr, Ber. Bunsen-Ges. Phys. Chem., 1997, 3, 414.
54. 49 C. Doubleday, Jr., K. Bolton, G. H. Peslherbe and W. L. Hase, J.Am. Chem. Soc., 1996, 118, 9922; K. Bolton, W. L. Hase and C. Doubleday, Jr, Ber. Bunsen-Ges. Phys. Chem., 1997, 3, 414.
55. 50 C. Doubleday, Jr, K. Bolton and W. L. Hase, J. Am. Chem. Soc., 1997, 119, 5251; C. Doubleday, Jr, K. Bolton and W. L. Hase, J.Phys. Chem. A, 1998, 102, 3648.
56. 50 C. Doubleday, Jr, K. Bolton and W. L. Hase, J. Am. Chem. Soc.,1997, 119, 5251; C. Doubleday, Jr, K. Bolton and W. L. Hase, J. Phys. Chem. A, 1998, 102, 3648.
57. 51 W. Chen, W. L. Hase and H. B. Schlegel, Chem. Phys. Lett., 1994, 228, 436.
58. 52 K. Bolton, W. L. Hase and G. H. Peslherbe, in Modern Methods for Multidimensional Computations in Chemistry, ed. D. L. Thompson, Wold Scientific, Singapore, 1998, p. 143.
59. 53 J. Ishctwan and M. A. Coffins, J. Chem. Phys., 1994, 100, 8080; M. J. T. Jordan, K. C. Thompson and M. A. Coffins, J. Chem.Phys., 1995, 102, 5647.
60. 53 J. Ishctwan and M. A. Coffins, J. Chem. Phys., 1994, 100, 8080; M. J. T. Jordan, K. C. Thompson and M. A. Coffins, J. Chem. Phys., 1995, 102, 5647.
61. 54 T.-S. Ho and H. Rabitz, J. Chem. Phys., 1996, 104, 2584; T.-S.Ho, T. Hollebeek, H. Rabitz, L. B. Harding and G. C. Schatz, J.Chem. Phys., 1996, 105, 10472.
62. 54 T.-S. Ho and H. Rabitz, J. Chem. Phys., 1996, 104, 2584; T.-S. Ho, T. Hollebeek, H. Rabitz, L. B. Harding and G. C. Schatz, J. Chem. Phys., 1996, 105, 10472.
63. 55 D. G. Truhlar and J. T. Muckerman. In Atom-Molecule Collision Theory, ed. R. B. Bernstein, Plenum Press, New York, 1979, pp. 505-566.
64. 56 G. C. J. Chem. Phys., 1983, 79, 5386.
65. 57 K. Bolton, W. L. Hase, H. B. Schlegel and K. Song, Chem. Phys. Lett., 1998, 288, 621.
66. 58 A. P. Scott and L. Radom, J. Phys. Chem., 1996, 100, 16502.
67. -1, respectively), it is assumed that the transition state structures are similar to those at the potential barriers. For the future, more detailed calculations it would be of interest to consider variational effects in choosing the transition state; J. Villa, A. Gonzalez-Lafont, J. M. Lluch and D. G. Truhlar, J. Am. Chem. Soc., 1998, 120, 5559.
68. 60 R. G. Gilbert and S. C. Smith, Theory of Unimolecular and Recombination Reactions, Blackwell, Oxford, 1990.
69. 61 T. Baer and W. L. Hase, Unimolecular Reaction Dynamics: Theory and Experiments, Oxford University Press, New York, 1996.
70. 62 L. Zhu, W. Chen, W. L. Hase and E. W. Kaiser., J. Phys. Chem., 1993, 97, 311.
71. 63 CRC Handbook of Chemistry and Physics, ed. D. R. Lide, CRC Press, Boca Raton, 78th edn., 1997.
72. 64 J. L. Duncan, D. C. McKean and P. D. Mallinson, J. Mol. Spectrosc., 1973, 45, 221.
73. 65 G. R. Smith and W. A. Guillory, J. Phys. Chem., 1975, 63, 1311.
74. 66 D. A. McQuarrie, Statistical Mechanics, Harper Collin, New York, 1976.
75. 67 W. L. Hase, H. B. Schlegel, V. Balbyshev and M. Page, J. Phys. Chem., 1996, 100, 5354; W. L. Hase, H. B. Schlegel, V. Balbyshevand M. Page, J. Phys. Chem. A, 1997, 101, 5026.
76. 67 W. L. Hase, H. B. Schlegel, V. Balbyshev and M. Page, J. Phys.Chem., 1996, 100, 5354; W. L. Hase, H. B. Schlegel, V. Balbyshev and M. Page, J. Phys. Chem. A, 1997, 101, 5026.
77. 68 W. L. Hase, R. J. Duchovic, X. Hu, A. Kormonick, K. Lim, D.-H. Lu, G. H. Peslherbe, K. N. Swamy, S. R. Vande Linde, A. J. C. Varandas, H. Wang and R. J. Wolfe, QCPE, 1996, 16, 671. VENUS96 is an enhanced version of MERCURY; W. L. Hase,QCPE, 1983, 3, 453.
78. 68 W. L. Hase, R. J. Duchovic, X. Hu, A. Kormonick, K. Lim, D.-H.Lu, G. H. Peslherbe, K. N. Swamy, S. R. Vande Linde, A. J. C.Varandas, H. Wang and R. J. Wolfe, QCPE, 1996, 16, 671. VENUS96 is an enhanced version of MERCURY; W. L. Hase, QCPE, 1983, 3, 453.
79. 69 J. P. P. Stewart, QCPE, 1993, 13, 455; J. Comput. Chem., 1989,10, 209.
80. 69 J. P. P. Stewart, QCPE, 1993, 13, 455; J. Comput. Chem., 1989, 10, 209.
81. 70 G. H. Peslherbe, W. L. Hase, VENUS-MOPAC, a General Chemical Dynamics and Semiempirical Direct Dynamics Computer Program, to be released.
82. 71 M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, J. B. Foresman, M. W. Wong, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart and J. A. Pople. GAUSSIAN92, Gaussian, Pittsburgh, PA, 1992.
83. 72 D. L. Bunker and W. L. J. Hase, Chem. Phys., 1973, 59, 4621.
84. 73 S. Chapman and D. L. Bunker, J. Chem. Phys., 1975, 62, 2890; C.S. Sloane and W. L. Hase, Chem. Phys. 1977, 66, 1523.
85. 73 S. Chapman and D. L. Bunker, J. Chem. Phys., 1975, 62, 2890; C. S. Sloane and W. L. Hase, Chem. Phys. 1977, 66, 1523.
86. 74 E. B. Wilson, Jr, J. C. Decius and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
87. 75 W. H. Miller, W. L. Hase and C. L. Darling, J. Chem. Phys., 1989, 91, 2863.
88. 76 J. E. Adams and R. M. Stratt, J. Chem. Phys., 1990, 93, 1332.
89. 77 K. Bolton, W. L. Hase and H. B. Schlegel, to be submitted.
90. 78 E. Everhart, Celest. Mech., 1974, 10, 35.
91. 79 E. Everhart, in Dynamics of Comets: Their Origin and Evolution, ed. A. Carusi and G. B. Valsecchi, Reidel, Dordrecht, 1985, pp. 185-202.
92. 80 K. Boltan and S. Nordholm, J. Comput. Phys., 1994, 113, 320.
93. 81 W. H. Press, S. A. Teukolsky, W. T. Vetterling and B. P. Flannery, Numerical Recipes in Fortran; the Art of Scientific Computing, Cambridge University Press, Cambridge, 1992.
94. 82 W. Chen, PhD Thesis, Wayne State University, 1995.
95. 83 T. Helgaker, E. Uggerud and H. Jensen, Chem. Phys. Lett., 1990, 173, 145.
96. 84 E. Uggerud and T. Helgaker, J. Am. Chem. Soc., 1992, 114, 4266.
97. 85 W. H. Miller, N. C. Handy and J. E. Adams, J. Chem. Phys., 1980, 72, 99.
98. 86 B. Efron, SIAM Rev., 1979, 21, 460.
99. 87 P. Diaconis and B. Efron, Sci. Am., 1983, 248, 96.
100. 88 H. W. Schranz, S. Nordholm and B. C. Freasier, Chem. Phys., 1986, 108, 69; D. L. Clarke, I. Oref, R. G. Gilbert and K. F. Lim,J. Chem. Phys., 1992, 96, 5983; K. Bolton, S. Nordholm and H.W. Schranz, H. W. J. Phys. Chem., 1995, 99, 2477.
101. 88 H. W. Schranz, S. Nordholm and B. C. Freasier, Chem. Phys.,1986, 108, 69; D. L. Clarke, I. Oref, R. G. Gilbert and K. F. Lim, J. Chem. Phys., 1992, 96, 5983; K. Bolton, S. Nordholm and H.W. Schranz, H. W. J. Phys. Chem., 1995, 99, 2477.
102. 88 H. W. Schranz, S. Nordholm and B. C. Freasier, Chem. Phys.,1986, 108, 69; D. L. Clarke, I. Oref, R. G. Gilbert and K. F. Lim,J. Chem. Phys., 1992, 96, 5983; K. Bolton, S. Nordholm and H. W. Schranz, H. W. J. Phys. Chem., 1995, 99, 2477.
103. 89 D. G. Truhlar and A. Kupperman, J. Am. Chem. Soc., 1971, 93, 1840.
104. 90 M. Quack and J. Troe, Ber. Bunsen-Ges. Phys. Chem., 1974, 78, 240; 1975, 79, 170; 1976, 80, 1140.
105. 90 M. Quack and J. Troe, Ber. Bunsen-Ges. Phys. Chem., 1974, 78,240; 1975, 79, 170; 1976, 80, 1140.
106. 90 M. Quack and J. Troe, Ber. Bunsen-Ges. Phys. Chem., 1974, 78,240; 1975, 79, 170; 1976, 80, 1140.