Urea and urea nitrate decomposition pathways: A quantum chemistry study

Journal of Physical Chemistry A

Volumn 110, Issue 8, 2006, Pages 2759-2770

  Tokmakov, Igor V ^a   Alavi, Saman ^b   Thompson, Donald L ^a  

^a UNIVERSITY OF MISSOURI   (United States)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

GAS-PHASE DECOMPOSITION; ISOMERIC FORMS; UREA NITRATE DECOMPOSITION;

DECOMPOSITION; ELECTRONIC STRUCTURE; ENTHALPY; HYDROGEN BONDS; ISOMERS;

QUANTUM THEORY;

EID: 33644929030     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0564647     Document Type: Article

References (60)

1. Sandstrom, F. W.; Abernathy, R. L.; Leone, M. G.; Banks, M. L. AIP Conf. Proc. 1999, 505, 825-828.
2. Hiyoshi, R. I.; Nakamura, J. Proc. Int. Symp. Anal. Det. Expl. 1998, 6th, 15.
3. Hiyoshi, R. I.; Nakamura, J. Kayaku Gakkaishi 2000, 61, 120.
4. Howard, W. M.; Fried, L. E.; Souers, P. C.; Vitello, P. A. AIP Conf. Proc. 2002, 620, 161-164.
5. th Int. Detonation Symp., Aug 11-16, San Diego, CA, 2002.
6. Kohno, Y.; Takahashi, O.; Hiyoshi, R. I.; Nakamura, J.; Saito, K. J. Phys. Chem. A 2003, 107, 6444.
7. Wöhler, F. Poggendorff's Ann. Phys. 1828, 12, 253-256.
8. Tsipis, C. A.; Karipidis, P. A. J. Am. Chem. Soc. 2003, 125, 2307-2318.
9. Tsipis, C. A.; Karipidis, P. A. J. Phys. Chem. A 2005, 109, 8560-8567.
10. Estiu, G.; Merz, K. M., Jr. J. Am. Chem. Soc. 2004, 126, 6932-6944.
11. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; 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.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.04; Gaussian, Inc.: Wallingford, CT, 2004.
12. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
13. Koch, W.; Holthausen, M. C. A Chemist's View of Density Functional Theory; Wiley-VCH: Weinheim, 2000.
14. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
15. (b) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
16. (c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
17. (d) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
18. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715. BB1K can be called in GAUSSIAN 03 by the following keywords in the route section: bb95 IOp(3/76=0580004200). Additional information on the implementation of BB1K can be found on the Internet at http://comp.chem.umn.edu/info/bb1k.htm.
19. Becke, A. D. J. Chem. Phys. 1996, 104, 1040-1046.
20. The performance of the B3LYP functional for geometry optimization was assessed, for example, by the authors of the G2M (ref 30), G3//B3LYP (Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650),
21. and G3X (Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 2001, 114, 108) model chemistries.
22. Zhao, Y.; Gonzales-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018.
23. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656-5667.
24. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
25. Sadhukhan, S.; Munoz, D.; Adamo, C.; Scuseria, G. E. Chem. Phys. Lett. 1999, 306, 83.
26. Pavese, M.; Chawla, S.; Lu, D.; Lobaugh, J.; Voth, G. A. J. Chem. Phys. 1997, 107, 7428.
27. Meuwly, M.; Bach, A.; Leutwyler, S. J. Am. Chem. Soc. 2001, 123, 11446.
28. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
29. (a) Csaszar, P.; Pulay, P. J. Mol. Struct. (THEOCHEM) 1984, 114, 31.
30. (b) Farkas, O.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 10806.
31. (a) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154-2161.
32. (b) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523-5527.
33. Alavi, S.; Thompson, D. L. J. Chem. Phys. 2002, 117, 2599-2608.
34. Alavi, S.; Thompson, D. L. J. Chem. Phys. 2003, 119, 4274-4282.
35. Alavi, S.; Thompson, D. L. J. Phys. Chem. A 2004, 108, 8801-8809.
36. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414.
37. Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem. 1978, 14, 545.
38. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 7382.
39. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
40. Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
41. Levine, I. N. Quantum Chemistry; Prentice Hall: Englewood Cliffs, NJ, 1991.
42. Meier, R. J.; Coussens, B. J. Mol. Struct. (THEOCHEM) 1992, 253, 25.
43. Ramondo, F.; Bencivenni, L.; Rossi, V.; Caminiti, R. J. Mol. Struct. (THEOCHEM) 1992, 277, 185.
44. Kontoyianni, M.; Bowen, J. P. J. Comput. Chem. 1992, 13, 657.
45. Dixon, D. A.; Matsuzawa, N. J. Phys. Chem. 1994, 98, 3967.
46. Godfrey, P. D.; Brown, R. R.; Hunter, A. N. J. Mol. Struct. 1997, 413, 405.
47. Spoliti, M.; Pieretti, A.; Bencivenni, L.; Sanna, N. Electron. J. Theor. Chem. 1997, 2, 149.
48. Masunov, A.; Dannenberg, J. J. J. Phys. Chem. A 1999, 103, 178.
49. Gobbi, A.; Frenking, G. J. Am. Chem. Soc. 1993, 115, 2362.
50. Frenkel, M.; Marsh, K. N.; Wilhoit, R. C.; Kabo, G. J.; Roganov, G. N. Thermodynamics of Organic Compounds in the Gas State; Thermodynamics Research Center: College Station, TX, 1994.
51. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989.
52. Schuurman, M. S.; Muir, S. R.; Allen, W. D.; Schaefer, H. F., III J. Chem. Phys. 2004, 120, 11586.
53. Worsham, J. E.; Busing, W. R. Acta Crystallogr. 1969, B25, 512.
54. Harkema, S.; Feil, D. Acta Crystallogr. 1969, B25, 589.
55. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances, 4th ed.; Hemisphere: New York, 1989.
56. Jansen, H. B.; Ross, P. Chem. Phys. Lett. 1969, 3, 140.
57. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
58. (a) Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1984, 82, 2418.
59. (b) Frisch, M. J.; Del Bene, J. E.; Binkley, J. S.; Schaefer, H. F., III. J. Chem. Phys. 1986, 84, 2279.
60. (c) Cook, D. B.; Sordo, J. A.; Sordo, T. L. Int. J. Quantum Chem. 1993. 48, 375.