Thermochemistry of molecules in the B/F/H/N system

International Journal of Quantum Chemistry

Volumn 103, Issue 5, 2005, Pages 659-684

  Barreto, Patrícia R P ^a   Vilela, Alessandra F A ^b   Gargano, Ricardo ^b  

^a INSTITUTO NACIONAL DE PESQUISAS ESPACIAIS   (Brazil)

^b UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

B F H N system; Boron nitride; Enthalpies of formation; Entropies; Heat capacities; Thermochemical parameters

Indexed keywords

B/F/H/N SYSTEMS; BORON NITRIDE; ENTHALPY OF FORMATION; THERMOCHEMICAL PARAMETERS; THERMOCHEMISTRY;

CHEMICAL BONDS; CHEMICAL REACTORS; CHEMICAL VAPOR DEPOSITION; DISSOCIATION; ELECTRONIC STRUCTURE; ENTHALPY; ENTROPY; HEAT TRANSFER; MASS TRANSFER; MOLECULAR DYNAMICS; REACTION KINETICS; SPECIFIC HEAT;

THERMODYNAMICS;

EID: 20844455408     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20566     Document Type: Conference Paper

References (85)

1. Kalss, W.; Haubner, R.; Lux, B. Diamond Relat Mater 1998, 7, 369.
2. Dugne, O.; Prouhet, S.; Guette, A.; Naslain, R. J Alloy Comp 1991, 176, 187.
3. Hannache, H.; Naslain, R.; Bernard, C.; Heraud, L. In Proceedings of the Fourth European Conference on Chemical Vapour Deposition; Bloem, J.; Verspui, G.; Wolff, L. R., Eds.; Eindhoven, the Netherlands, 1983; p 305.
4. Matsumoto, S.; Nishida, N.; Akashi, K.; Sugai, K. J Mat Sci 1996, 31, 713.
5. Hannache, H.; Naslain, R.; Bernard, C. J Less Common Met 1983, 95, 221.
6. McDaniel, A. H.; Allendorf, M. D. J Phys Chem A 1998, 102, 7804.
7. Allendorf, M. D.; Melius, C. F. J Phys Chem A 1997, 101, 2670.
8. Barreto, P. R. P. Desenvolvimento de Mecanismo Cinético para o Crescimento de Nitreto de Boro; Relatório de Pesquisa INPE-8701-PRP/227; Instituto Nacional de Pesquisas Espaciais; São José dos Campos, SP, 2002 [in Portuguese].
9. Barreto, P. R. R.; Cappelli, M. A.; Matsumoto, S. In 2000 International Congress on Plasma Physics, Vol 3, Quebec City, CA, 2000; p 904.
10. Barreto, P. R. R.; Kull, A. E.; Cappelli, M. A. In Sixth Encontro Brasileiro de Física dos Plasma, Campos do Jordão, SP, 2001; p 30.
11. Barreto, P. R. P.; Kull, A. E.; Cappelli, M. A. In Kinetic and Surface Mechanisms to Growth of Hexagonal Boron Nitride; Kumar, A.; Meng, W. J.; Cheng, Y.-T.; Zabinski, J.; Doll, G. L.; Veprek, S., Eds.; Fall Meeting Proceedings; Materials Research Society: Warrendale, 2002; p Y5.13.
12. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. Generalized Transition State Theory; Vol 4: Theory of Chemical Reaction Dynamics; CRC Press: Boca Raton, FL, 1985; p 65.
13. Yetter, R. A.; Dryer, F. L.; Rabitz, H.; Brown, R. C.; Kolb, C. E. Combust Flame 1998, 112, 387.
14. Brown, R. C.; Kolb, C. E.; Yetter, R. A.; Dryer, P. L.; Rabitz, H. Combust Flame 1995, 101, 221.
15. Zhou, W.; Yetter, R. A.; Dryer, F. L.; Rabitz, H.; Brown, R. C.; Kolb, C. E. Combust Flame 1999, 117, 227.
16. Zhou, W.; Yetter, R. A.; Dryer, F. L.; Rabitz, H.; Brown, R. C.; Kolb, C. E. Combust Flame 1998, 112, 507.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Parkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; 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.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.9; Technical Report; Gaussian: Pittsburgh, PA, 1998.
18. Pople, J. A.; Gordon, H.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622.
19. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J Chem Phys 1993, 98, 1293.
20. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. Chem Phys Lett 1999, 313, 600.
21. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J Chem Phys 1995, 103, 4192.
22. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Baboul, A. G.; Pople, J. A. Chem Phys Lett 1999, 314, 101.
23. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J Chem PHys 1999, 110, 4703.
24. Curtiss, L. A.; Raghavachari, K. Theor Chem Ace 2002, 108, 61.
25. Wong, M. W. Chem Phys Lett 1996, 256, 391.
26. Bauschlicher, C. W., Jr.; Partridge, H. J Chem Phys 1995, 103, 1788.
27. Chase, M. W., Jr. J Phys Chem Ref Data monog 9, 1998.
28. Storms, E.; Mueller, B. J Phys Chem 1977, 81, 318.
29. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances, Vol 3; CRC Press: Boca Raton, FL, 1994.
30. Robson, H. E.; Gilles, P. W. J Phys Chem 1964, 68, 983.
31. Hildenbrand, D. L.; Hall, W. F. J Phys Chem 1964, 68, 989.
32. Yu, C. L.; Bauer, S. H. J Phys Chem Ref Data 1998, 27, 807.
33. Yetter, R. A.; Rabitz, H.; Dryler, F. L.; Brown, R. C.; Kolb, C. E. Combust Flame 1991, 83, 43.
34. Leroy, G.; Sana, M.; Wilante, C.; van Zieleghem, M.-J. J Mol Struct 1991, 247, 199.
35. Ruscic, B.; Mayhew, C. A.; Berkowitz, J. J Chem Phys 1988, 88, 5580.
36. Schlegel, H. B.; Harris, S. J. J Phys Chem 1994, 98, 11178.
37. Duan, X.; Linder, D. P.; Page, M.; Soto, M. R. J Mol Struct (Theochem) 1999, 465, 231.
38. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J Chem Phys 1997, 106, 1063.
39. Martin, J. M. L.; Taylor, P. R. J Phys Chem A 1998, 102, 2995.
40. Bauschlicher, C. W., Jr.; Martin, J. M. L.; Taylor, P. R. J Phys Chem A 1999, 103, 7715.
41. Rapp, D. Statistic Mechanics; Holt, Rinehart & Winston: New York, 1972.
42. Golden, D. M. In Fossil Fuel Combustion: A Source Book; Bartok W., Sarofim A. F.; Eds.; John Wiley & Sons: New York, 1991; p 49.
43. Gordon, S.; McBride, B. J. Computer Program for Calculating of Complex Chem. Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations; Ref Publ NASA SP-273; NASA: Cleveland, EUA, 1976.
44. McBride, B. J.; Gordon, S. Computer Program for Calculating and Fitting Thermodynamic Functions; Ref Publ NASA RP-1271; NASA: Cleveland, EUA, 1992.
45. Kee, R. J.; Rupley, F. M.; Miller, J. A. ChemKin II: A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics; Technical Report SAND89-8009; Sandia National Laboratories, 1990.
46. West, R. C.; Astle, M. J.; Beyer, W. H., Eds. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1985.
47. Radzig, A. A.; Smirnov, B. M. Reference Data on Atoms, Molecules and Ions; Springer-Verlag: Berlin, 1985.
48. Dibeler, V. H.; Liston, S. K. Inorg Chem 1968, 7, 1742.
49. Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J Am Chem Soc 1995, 117, 11299.
50. Curtiss, L. A.; Pople, J. A. J Chem Phys 1988, 89, 614.
51. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J Chem Phys 1991, 94, 7221.
52. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Taylor, P. R. J Chem Phys 1990, 93, 502.
53. Curtiss, L. A.; Pople, J. A. J Chem Phys 1989, 90, 2522.
54. Pople, J. A.; Luke, B. T.; Frisch, M. J.; Binkley, J. S. J Phys Chem 1985, 89, 2198.
55. Martin, J. M. L.; Lee, T. J.; Scuseria, G. E.; Taylor, P. R. J Chem Phys 1992, 97, 6549.
56. Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J Chem Phys 1992, 96, 9030.
57. Martin, J. M. L.; François, J. P.; Gijbels, R. J Chem Phys 1990, 93, 4485.
58. Dixon, D. A.; Feller, D.; Peterson, K. A. J Chem Phys 2001, 115, 2576.
59. Martin, J. M. L.; Lee, T. J. Chem Phys Lett 1996, 258, 136.
60. Jacox, M. E.; Irikura, K. K.; Thompson, W. E. J Chem Phys 2000, 113, 5705.
61. Poon, C.; Mayer, P. M. Can J Chem 2002, 80, 25.
62. Continetti, R. E.; Cyr, D. R.; Osborn, D. L.; Leahy, D. J.; Neumark, D. M. J Chem Phys 1993, 99, 2616.
63. Aschi, M.; Grandinetti, F. J Mol Struct (Theochem) 2000, 497, 205.
64. Gibson, S. T.; Greene, J. P.; Berkowitz, J. J Chem Phys 1985, 83, 4319.
65. Foner, S. N.; Hudson, R. L. J Chem Phys 1978, 68, 3162.
66. Benson, S. W. ThermoChemical Kinetics - Methods for the Estimation of Thermochemical Data and Rate Parameters; John Wiley & Sons: New York, 1960.
67. Lau, K. H.; Hildenbrand, D. L. J Chem Phys 1980, 72, 4928.
68. Margrave, J. L. J Phys Chem 1962, 66, 1209.
69. Farber, M.; Srivastava, R. D. J Chem Phys 1984, 81, 241.
70. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J Chem Phys 1998, 109, 7764.
71. Ho, P.; Colvin, M. E.; Melius, C. F. J Phys Chem A 1997, 101, 9470.
72. Dewar, M. J. S.; McKee, M. L. J Am Chem Soc 1977, 99, 5231.
73. Dill, J. D.; Schleyer, P. v. R.; Pople, J. A. J Am Chem Soc 1975, 97, 3402.
74. Porter, R. F.; Wason, S. J Phys Chem 1965, 69, 2208.
75. Pellerite, M. J.; Jackson, R. L.; Brauman, J. I. J Phys Chem 1981, 85, 1624.
76. Evans, B. L.; Yoffe, A. D.; Gray, P. Chem Rev 1959, 59, 515.
77. Armstrong, G. T.; Marantz, S.; Coyle, C. F. J Am Chem Soc 1959, 81, 3798.
78. Baumgärtel, H.; Jochims, H.-W.; Rühl, E.; Dammel, R.; Minkwitz, J.; Nass, R. Inorg Chem 1989, 28, 943.
79. Hughes, A. M.; Corruccini, R. J.; Gilbert, E. C. J Am Chem Soc 1939, 61, 2639.
80. Radom, L.; Hehre, W. J.; Pople, J. A. J Am Chem Soc 1971, 93, 289.
81. Bauer, S. H. Chem Rev 1996, 96, 1907.
82. Johnson, F. A.; Colburn, C. B. J Am Chem Soc 1961, 83, 3043.
83. Mordaunt, D. H.; Ashfold, M. N. R.; Dixon, R. N. J Chem Phys 1996, 104, 6460.
84. Mordaunt, D. H.; Dixon, R. N.; Ashfold, M. N. R. J Chem Phys 1996, 104, 6472.
85. Barreto, P. R. P.; Vilela, A. F. A.; Gargano, R. J Mol Struct (Theochem) 2003, 639, 167.