A DFT and ab initio direct dynamics study on the hydrogen abstract reaction of H3BNH3 → H2 + H2BNH 2

Chemical Physics Letters

Volumn 404, Issue 1-3, 2005, Pages 100-106

  Li, Qian Shu ^a   Zhang, Jianguo ^a   Zhang, Shaowen ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DISCRETE FOURIER TRANSFORMS; OPTIMIZATION; RATE CONSTANTS;

AB INITIO DYNAMICS; ARRHENIUS EXPRESSION; CANONICAL VARIATIONAL TRANSITION-STATE THEORY (CVT); HIGH-LEVEL (HL) METHODS;

HYDROGEN INORGANIC COMPOUNDS;

HYDROGEN;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; GEOMETRY;

EID: 14344263698     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.01.024     Document Type: Article

References (35)

1. G. Wolf, J. Baumann, F. Baitalow, and F.P. Hoffmann Thermochim. Acta 343 2000 19
2. F. Baitalow, J. Baumann, G. Wolf, K. Jaenicke-Rlobler, and G. Leitner Thermochim. Acta 391 2002 159
3. R.A. Geanangel, and W.W. Wendlandt Thermochim. Acta 86 1985 375
4. V. Sit, R.A. Geanangel, and W.W. Wendlandt Thermochim. Acta 113 1987 379
5. G. Wolf, J.C. van Miltenburg, and U. Wolf Thermochim. Acta 317 1998 111
6. J.S. Wang, and R.A. Geanangel Inorg. Chim. Acta 148 1988 185
7. D.G. Truhlar, and M.S. Gordon Science 249 1990 491
8. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
9. A.D. Becke J. Chem. Phys. 104 1996 1040
10. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
11. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764
12. L.A. Curtiss, P.C. Redfern, K. Raghavachari, V. Rassolov, and J.A. Pople J. Chem. Phys. 110 1999 4703
13. A.G. Baboul, L.A. Curtiss, P.C. Redfern, and K. Raghavachari J. Chem. Phys. 110 1999 7650
14. J.W. Ochterski, G.A. Petersson, and J.A. Montgomery Jr. J. Chem. Phys. 104 1996 2598
15. J.A. Montgomery Jr., M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 112 2000 6532
16. J.M.L. Martin Chem. Phys. Lett. 256 1996 669
17. J.A. Pople, M. Head-Gordon, and K. Raghavachari J. Chem. Phys 87 1987 5968
18. M.J. Frisch, M. Head-Gordon, and J.A. Pople Chem. Phys. Lett. 166 1990 275
19. C. Gonzalez, and H.B. Schlegel J. Chem. Phys. 90 1989 2154
20. M.J. Frisch Gaussian 98 1998 Gaussian Inc. Pittsburgh, PA
21. D.G. Truhlar, A.D. Isaacson, and B.C. Garrett M. Bacr Theory of Chemical Reaction Dynamics vol. 4 1985 CRC Press Boca Raton, FL
22. D.G. Truhlar, and B.C. Garrett Acc. Chem. Res. 13 1980 440
23. N.T. Truong J. Chem. Phys. 100 1994 8014
24. W.H. Miller J. Am. Chem. Soc. 101 1979 6810
25. D.G. Truhlar, and B.C. Garrett Annu. Rev. Phys. Chem. 35 1984 159
26. Y.-P. Liu, G.C. Lynch, T.N. Troung, D.-H. Lu, D.G. Truhlar, and B.C. Garrett J. Am. Chem. Soc. 115 1993 2408
27. D.G. Truhlar, A.D. Isaacson, R.T. Skodje, and B.C. Garrett J. Phys. Chem. 86 1982 2252
28. N.T. Truong, and D.G. Truhlar J. Chem. Phys. 93 1990 1761
29. S.-W. Zhang, and T.N. Truong VKLab version 1.0 2001 University of Utah
30. Y.Y. Chuang, J.C. Corchado, P.L. Fast, J. Vill, W.-P. Hu, Y.-P. Liu, G.C. Lynch, C.F. Jackels, K.A. Nguyen, M.Z. Gu, I. Rossi, E.L. Isaacson, D.G. Truhlar, Polyrate, Program vision 8.2, Minneapolis, 1999
31. P. Brint, B. Sangchakr, and P.W. Fowler J. Chem. Soc., Faraday Trans. II 85 1989 29
32. M.L. McKee J. Phys. Chem. 96 1992 5380
33. J.M. Sugie, H. Takeo, and C. Matsumure Chem. Phys. Lett. 64 1979 573
34. G.W.C. Kaye, and T.H. Laby Tables of Physical and Chemical Constants 1995 Longman Group Limited
35. N.L. Ira Molecular Spectroscopy 1975 Wiley New York