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http://dx.doi.org/10.5012/bkcs.2014.35.5.1285

Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde  

Kim, Hyung-Rae (Department of Chemistry, Hankuk University of Foreign Studies)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.5, 2014 , pp. 1285-1293 More about this Journal
Abstract
Several interesting features in trajectory were observed in the direct dynamics study of formaldehyde dissociation above radical dissociation limit. The hydrogen atom deliberately placed on the radical dissociation path can turn around at some distance from C without completion of dissociation and return to HCO moiety, colliding with it just as in a radical-radical recombination and producing a highly energized molecule. Excursion of a hydrogen atom to a distance of 6-8 bohrs and migration of a hydrogen atom back and forth between C and O are two of the most interesting features exhibited by the energized molecule. A series of excursions is seen to lead to a different kind of dissociation resembling roaming-like dissociation characterized by high vibrational excitation of $H_2$ fragment. It is suggested that excursion occurs due to involvement of two different force field systems that exhibit discontinuity in 6-8 bohrs from HCO moiety. We argue that roaming is a non-zero impact parameter version of the excursion.
Keywords
Excursion; Roaming; Migration; Trajecory;
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1 Bowman, J. M.; Zhang, X. Phys. Chem. Chem. Phys. 2005, 8, 321-332.
2 Bowman, J. M. Proceedings of the National Academy of Sciences 2006, 103, 16061-16062.   DOI   ScienceOn
3 Bowman, J. M.; Suits, A. G. Phys. Today 2011, 64, 33-37.
4 Bowman, J. M.; Shepler, B. C. Annu. Rev. Phys. Chem. 2011, 62, 531-553.   DOI   ScienceOn
5 Townsend, D.; Li, W.; Lee, S. K.; Gross, R. L.; Suits, A. G. J. Phys. Chem. A 2005, 109, 8661-8674.   DOI   ScienceOn
6 Zhang, X.; Rheinecker, J. L.; Bowman, J. M. J. Chem. Phys. 2005, 122, 114313-114313-8.   DOI   ScienceOn
7 Lahankar, S. A.; Chambreau, S. D.; Townsend, D.; Suits, F.; Farnum, J.; Zhang, X.; Bowman, J. M.; Suits, A. G. J. Chem. Phys. 2006, 125, 044303.   DOI   ScienceOn
8 Lahankar, S. A.; Chambreau, S. D.; Zhang, X.; Bowman, J. M.; Suits, A. G. J. Chem. Phys. 2007, 126, 044314.   DOI   ScienceOn
9 Lahankar, S.; Goncharov, V.; Suits, F.; Farnum, J.; Bowman, J.; Suits, A. G. Chem. Phys. 2008, 347, 288-299.   DOI   ScienceOn
10 Suits, A. G.; Chambreau, S. D.; Lahankar, S. A. International Reviews in Physical Chemistry 2007, 26, 585-607.   DOI   ScienceOn
11 Suits, A. G. Acc. Chem. Res. 2008, 41, 873-881.   DOI   ScienceOn
12 Chen, C.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Phys. Chem. Chem. Phys. 2009, 11, 4722-4727.   DOI   ScienceOn
13 Goncharov, V.; Herath, N.; Suits, A. G. The Journal of Physical Chemistry A 2008, 112, 9423-9428.   DOI   ScienceOn
14 Grubb, M. P.; Warter, M. L.; Suits, A. G.; North, S. W. The Journal of Physical Chemistry Letters 2010, 1, 2455-2458.   DOI
15 Chen, C.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. J. Chem. Phys. 2007, 127, 104310.   DOI   ScienceOn
16 Kamarchik, E.; Koziol, L.; Reisler, H.; Bowman, J. M.; Krylov, A. I. J. Phys. Chem. Lett. 2010, 1, 3058-3065.   DOI   ScienceOn
17 Klippenstein, S. J.; Harding, L. B.; Ruscic, B.; Sivaramakrishnan, R.; Srinivasan, N. K.; Su, M.-C.; Michael, J. V. J. Phys. Chem. A 2009, 113, 10241-10259.   DOI   ScienceOn
18 Shepler, B. C.; Braams, B. J.; Bowman, J. M. J. Phys. Chem. A 2007, 111, 8282-8285.   DOI   ScienceOn
19 Townsend, D.; Lahankar, S. A.; Lee, S. K.; Chambreau, S. D.; Suits, A. G.; Zhang, X.; Rheinecker, J.; Harding, L. B.; Bowman, J. M. Science 2004, 306, 1158-1161.   DOI   ScienceOn
20 Uggerud, E.; Helgaker, T. J. Am. Chem. Soc. 1992, 114, 4265-4268.   DOI
21 Helgaker, T.; Uggerud, E.; Jensen, H. J. A. Chem. Phys. Lett. 1990, 173, 145-150.   DOI   ScienceOn
22 Li, X.; Millam, J. M.; Schlegel, H. B. J. Chem. Phys. 2000, 113,10062.   DOI   ScienceOn
23 Chen, W.; Hase, W. L.; Schlegel, H. B. Chem. Phys. Lett. 1994, 228, 436-442.   DOI   ScienceOn
24 Millam, J. M.; Bakken, V.; Chen, W.; Hase, W. L.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 3800.   DOI
25 Werner, H.; Knowles, P.; Lindh, R.; Manby, F.; Schutz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R.; Bernhardsson, A. MOLPRO, a package of ab initio programs, 2002.
26 Frisch, M.; Trucks, G.; Schlegel, H. B.; Scuseria, G.; Robb, M.; Cheeseman, J.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. Gaussian 09, Revision A. 02, Gaussian Inc.; Wallingford, CT 2009, 270, 271.
27 Frisch, AE.; Hratchian, H. P.; Dennington, R. D., III.; Keith, T. A.; Millam, J.; Nielsen, A. B.; Holder, A. J.; Hiscocks, J. GaussView 5; Gaussian, Inc.: Wallingford, CT 2009.
28 Houston, P.; Kable, S. Proceedings of the National Academy of Sciences 2006, 103, 16079-16082.   DOI   ScienceOn