Browse > Article
http://dx.doi.org/10.5012/bkcs.2013.34.5.1494

Energy Flow and Bond Dissociation of Vibrationally Excited Toluene in Collisions with N2 and O2  

Ree, Jongbaik (Department of Chemistry Education, Chonnam National University)
Kim, Sung Hee (Department of Chemistry Education, Chonnam National University)
Lee, Sang Kwon (Department of Chemistry Education, Chonnam National University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.5, 2013 , pp. 1494-1502 More about this Journal
Abstract
Energy flow and C-$H_{methyl}$ and C-$H_{ring}$ bond dissociations in vibrationally excited toluene in the collision with $N_2$ and $O_2$ have been studied by use of classical trajectory procedures. The energy lost by the vibrationally excited toluene upon collision is not large and it increases slowly with increasing total vibrational energy content between 5,000 and 45,000 $cm^{-1}$. Intermolecular energy transfer occurs via both of V-T and V-V transfers. Both of V-T and V-V transfers increase as the total vibrational energy of toluene increases. When the total energy content $E_T$ of toluene is sufficiently high, either C-H bond can dissociate. The C-$H_{methyl}$ dissociation probability is higher than the C-$H_{ring}$ dissociation probability, and that in the collision with $N_2$ is larger than with $O_2$.
Keywords
Collision-induced; Energy transfer; Toluene; Dissociation;
Citations & Related Records
Times Cited By KSCI : 4  (Citation Analysis)
연도 인용수 순위
1 Yardley, J. T. Introduction to Molecular Energy Transfer; Academic: New York, 1980.
2 Zellweger, J. M.; Brown, T. C.; Barker, J. R. J. Chem. Phys. 1985, 83, 6261.   DOI
3 Shi, J.; Barker, J. R. J. Chem. Phys. 1988, 88, 6219.   DOI
4 Yerram, M. L.; Brenner, J. D.; King, K. D.; Barker, J. R. J. Phys. Chem. 1990, 94, 6341.   DOI
5 Hippler, H.; Otto, B.; Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1989, 93, 428.   DOI
6 Nakashima, N.; Yoshihara, K. J. Chem. Phys. 1983, 79, 2727.   DOI
7 Abel, B.; Herzog, B.; Hippler, H.; Troe, J. J. Chem. Phys. 1989, 91, 900.   DOI
8 Heymann, M.; Hippler, H.; Nahr, D.; Plach, H. J.; Troe, J. J. Phys. Chem. 1988, 92, 5507.   DOI
9 Heymann, M.; Hippler, H.; Plach, H. J.; Troe, J. J. Chem. Phys. 1987, 87, 3867.   DOI
10 Wallington, T. J.; Scheer, M. D.; Braun, W. Chem. Phys. Lett. 1987, 138, 538.   DOI   ScienceOn
11 Beck, K. M.; Gordon, R. J. J. Chem. Phys. 1987, 87, 5681.   DOI
12 Toselli, B. M.; Walunas, T. L.; Barker, J. R. J. Chem. Phys. 1990, 92, 4793.   DOI
13 Clary, D. C.; Gilbert, R. G.; Bernshtein, V.; Oref, I. Faraday Discuss. 1995, 102, 423.   DOI   ScienceOn
14 Sevy, E. T.; Rubin, S. M.; Lin, Z.; Flynn, G. W. J. Chem. Phys. 2000, 113, 4912.   DOI   ScienceOn
15 Ree, J.; Kim, Y. H.; Shin, H. K. J. Chem. Phys. 2002, 116, 4858.   DOI   ScienceOn
16 Du, J.; Yuan, L.; Hsieh, S.; Lin, F.; Mullin, A. S. J. Phys. Chem. A 2008, 112, 9396.   DOI   ScienceOn
17 Hsu, H. C.; Tsai, M.-T.; Dyakov, Y. A.; Ni, C.-K. Int. Rev. Phys. Chem. 2012, 31, 201.   DOI
18 Schwartz, R. N.; Slawsky, Z. I.; Herzfeld, K. F. J. Chem. Phys. 1952, 20, 1591.   DOI
19 Tanczos, F. I. J. Chem. Phys. 1956, 25, 439.   DOI
20 Schranz, H. W.; Nordholm, S. Int. J. Chem. Kinet. 1981, 13, 1051.   DOI
21 Gilbert, R. G. J. Chem. Phys. 1984, 80, 5501.   DOI
22 Sceats, M. G. J. Chem. Phys. 1989, 91, 6795.   DOI
23 Hynes R. G.; Sceats, M. G. J. Chem. Phys. 1989, 91, 6804.   DOI
24 Toselli, B. M.; Barker, J. R. Chem. Phys. Lett. 1990, 174, 304.   DOI   ScienceOn
25 Lim, K. F.; Gilbert, R. G. J. Phys. Chem. 1990, 94, 72.   DOI
26 Lim, K. F.; Gilbert, R. G. J. Phys. Chem. 1990, 94, 77.   DOI
27 Toselli, B. M.; Brenner, J. D.; Yerram, M. L.; Chin, W. E.; King, K. D.; Barker, J. R. J. Chem. Phys. 1991, 95, 176.   DOI
28 Lee, S.; Ree, J. Bull. Kor. Chem. Soc. 2012, 33, 1063.   DOI   ScienceOn
29 Wright, S. M. A.; Sims, I. R.; Smith, I. W. M. J. Phys. Chem. A 2000, 104, 10347.   DOI   ScienceOn
30 Lim, K. F. J. Chem. Phys. 1994, 101, 8756.   DOI   ScienceOn
31 Catlett, D. L., Jr.; Parmenter, C. S.; Pursell, C. J. J. Phys. Chem. 1994, 98, 3263.   DOI   ScienceOn
32 Catlett, D. L., Jr.; Parmenter, C. S.; Pursell, C. J. J. Phys. Chem. 1995, 99, 7371.   DOI   ScienceOn
33 Shin, H. K. J. Phys. Chem. A 2000, 104, 6699.   DOI   ScienceOn
34 Nilsson, D.; Nordholm, S. J. Chem. Phys. 2002, 116, 7040.   DOI   ScienceOn
35 Ree, J.; Kim, Y. H.; Shin, H. K. Chem. Phys. Lett. 2004, 394, 250.   DOI   ScienceOn
36 Ree, J.; Chang, K. S.; Kim, Y. H.; Shin, H. K. Bull. Kor. Chem. Soc. 2003, 24, 1223.   DOI   ScienceOn
37 Ree, J.; Kim, Y. H.; Shin, H. K. Bull. Kor. Chem. Soc.2005, 26, 1269.   DOI   ScienceOn
38 Ree, J.; Kim, S. H.; Lee, T. H.; Kim, Y. H. Bull. Kor. Chem. Soc.2006, 27, 495.   DOI   ScienceOn
39 Hippler, H.; Troe, J.; Wendelken, H. J. Chem. Phys. Lett. 1981, 84, 257.   DOI   ScienceOn
40 Hippler, H.; Troe, J.; Wendelken, H. J. J. Chem. Phys. 1983, 78, 5351; 78, 6709; 78, 6718
41 Hippler, H.; Troe, J.; Wendelken, H. J. Chem. Phys. Lett. 1984, 80, 1853.
42 Bernshtein, V.; Oref. I. J. Phys. Chem. A 2006, 110, 8477.   DOI   ScienceOn
43 Bernshtein, V.; Oref. I. J. Phys. Chem. B 2005, 109, 8310.   DOI   ScienceOn
44 Xie, Y.; Boggs, J. E. J. Comp. Chem. 1986, 7, 158.   DOI
45 Bernshtein, V.; Oref. I. J. Phys. Chem. A 2006, 110, 1541.   DOI   ScienceOn
46 Hirschfelder, J. O.; Curtiss, C. F.; Bird, R. B. Molecular Theory of Gases and Liquids; Wiley: New York, 1967
47 Lim, K. F. J. Chem. Phys. 1994, 100, 7385.   DOI   ScienceOn
48 http://webbook.nist.gov/chemistry/name-ser.html
49 Olney, T. N.; Cann, N. M.; Cooper, G.; Brion, C. E. Chem. Phys. 1997, 223, 59.   DOI   ScienceOn
50 Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
51 Gear, C. W. Numerical Initial Value Problems in Ordinary Differential Equations; Prentice-Hall: New York, 1971.
52 MATH/LIBRARY, Fortran Subroutines for Mathematical Applications; IMSL: Houston, 1989; p 640.