Theoretical study of the rate coefficients for CH3NHNH 2 + NO2 and related reactions

International Journal of Chemical Kinetics

Volumn 46, Issue 8, 2014, Pages 489-499

  Kanno, Nozomu ^a   Terashima, Hiroshi ^b   Daimon, Yu ^c   Yoshikawa, Norihiko ^a   Koshi, Mitsuo ^d  

^a NAGOYA UNIVERSITY   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

^c JAPAN AEROSPACE EXPLORATION AGENCY   (Japan)

^d YOKOHAMA NATIONAL UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; ISOMERIZATION; NITROGEN OXIDES; QUANTUM CHEMISTRY; QUANTUM THEORY;

H-ATOM ABSTRACTION; INCREASING TEMPERATURES; INTERMEDIATE COMPLEX; ISOMERIZATION REACTION; KINETICS AND MECHANISM; LOWER TEMPERATURES; QUANTUM CHEMICAL CALCULATIONS; RICE-RAMSPERGER-KASSEL-MARCUS;

REACTION INTERMEDIATES;

EID: 84903533973     PISSN: 05388066     EISSN: 10974601     Source Type: Journal    
DOI: 10.1002/kin.20866     Document Type: Article

References (27)

1. Nusca, M. J.,;, Michaels, R. S.,; In the 39th AIAA/ASME/SAE/ASEE Joint Propulsion Conference and Exhibit, Huntsville, AL, 2003.
2. Nusca, M. J. In, the 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference and Exhibit, Cincinnati, OH, 2007.
3. Daimon, Y.,;, Terashima, H.,;, Koshi, M., J. Propul Power 2014, 30, 707-716.
4. Catoire, L.,;, Chaumeix, N.,;, Paillard, C., J Propul Power 2004, 20, 87-92.
5. Anderson, W. A.,;, McQuaid, M. J.,;, Nusca, M. J.,;, Kotlar, A. J., ARL-TR-5088, U.S. Army Research Laboratory, Aberdeen, MD, 2010.
6. McQuaid, M. J.,;, Ishikawa, Y., J Phys Chem A 2006, 110, 6129-6138.
7. Liu, W.-G.,;, Wang, S.,;, Dasgupta, S.,;, Thynell, S. T.,;, Goddard, W. A., III,;, Zybin, S.,;, Yetter, R. A., Combust Flame 2013, 160, 970-981.
8. Chai, J.-D.,;, Head-Gordon, M., J Chem Phys 2008, 128, 084106.
9. Chai, J.-D.,;, Head-Gordon, M., Phys Chem Chem Phys 2008, 10, 6615-6620.
10. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F.,;, Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, J. A. Jr.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Keith, T.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, J. M.,;, Klene, M.,;, Knox, J. E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas, O.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J., Gaussian 09, Revision C.01, Gaussian: Wallingford, CT, 2010.
11. Knizia, G.,;, Adler, T. B.,;, Werner, H.-J., J Chem Phys 2009, 130, 054104.
12. Peterson, K. A.,;, Adler, T. B.,;, Werner, H.-J., J Chem Phys 2008, 128, 084102.
13. Werner, H.-J.,;, Knowles, P. J.,;, Knizia, G.,;, Manby, F. R.,;, Schütz, M.,;, Celani, P.,;, Korona, T.,;, Lindh, R.,;, Mitrushenkov, A.,;, Rauhut, G.,;, Shamasundar, K. R.,;, Adler, T. B.,;, Amos, R. D.,;, Bernhardsson, A.,;, Berning, A.,;, Cooper, D. L.,;, Deegan, M. J. O.,;, Dobbyn, A. J.,;, Eckert, F.,;, Goll, E.,;, Hampel, C.,;, Hesselmann, A.,;, Hetzer, G.,;, Hrenar, T.,;, Jansen, G.,;, Köppl, C.,;, Liu, Y.,;, Lloyd, A. W.,;, Mata, R. A.,;, May, A. J.,;, McNicholas, S. J.,;, Meyer, W.,;, Mura, M. E.,;, Nicklass, A.,;, O'neill, D. P.,;, Palmieri, P.,;, Peng, D.,;, Pflüger, K.,;, Pitzer, R.,;, Reiher, M.,;, Shiozaki, T.,;, Stoll, H.,;, Stone, A. J.,;, Tarroni, R.,;, Thorsteinsson, T.,;, Wang, M., MOLPRO, version 2012.1, a package of ab initio programs (see http://www.molpro.net).
14. Matsugi, A.,;, Shiina, H., Bull Chem Soc Jpn. Available at http://dx.doi.org/10.1246/bcsj.20140101, accessed June 2, 2014.
15. Pitzer, K. S.,;, Gwinn, W. D., J Chem Phys 1942, 10, 428-440.
16. Knyazev, V. D., J Phys Chem A 1998, 102, 3916-3922.
17. Pitzer, K. S., J Chem Phys 1946, 14, 239-243.
18. Miyoshi, A., Int J Chem Kinet 2010, 42, 273-288.
19. Eckart, C., Phys Rev 1930, 35, 1303-1309.
20. Garrett, B. C.,;, Truhlar, D. G., J Phys Chem 1979, 83, 2921-2926.
21. Miyoshi, A., SSUMES software, rev. 2010.05.23m3, available from author. See http://www.frad.t.u-tokyo.ac.jp/~miyoshi/ssumes/, accessed June 2, 2014.
22. Gilbert, R. G.,;, Smith, S. C.,;, Jordan, M. J. T., UNIMOL Program Suite, available from the authors; School of Chemistry. Sydney University, NSW, Australia, 1993. Also available at http://www.ccl.net/cca/software/SOURCES/ FORTRAN/unimol/index.shtml, accessed November 29, 2013.
23. Miyoshi, A., GPOP software, rev. 2013.07.15m1, available from the author. See http://www.frad.t.u-tokyo.ac.jp/~miyoshi/gpop/, accessed June, 2, 2014.
24. Wang, H.,;, Frenklach, M., Combust Flame 1994, 96, 163-170.
25. Greenwald E. E.,;, North, S. W.,;, Georgievskii, Y.,;, Klippenstein, S. J., J Phys Chem A 2005, 109, 6031-6044.
26. Sirgean B.,;, Dames, E.,;, Wang, H.,;, Tsang, W., J Phys Chem A 2012, 116, 319-332.
27. Venkatesh, P. K.,;, Chang, A. Y.,;, Dean, A. M.,;, Cohen, M. H.,;, Carr, R. W., AIChE J 1997, 43, 1331-1340.