The aminoboranylidene-iminoborane isomerization

Journal of Chemical Physics

Volumn 119, Issue 20, 2003, Pages 10647-10652

  Rosas Garcia, Victor M ^a   Crawford, T Daniel ^a  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; ELECTRON TRANSITIONS; EXTRAPOLATION; ISOMERIZATION; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NUMERICAL ANALYSIS; OPTIMIZATION;

AMINOBRORANYLIDENE; IMINOBORANE; ZERO POINT VIBRATIONAL ENERGY;

BORON COMPOUNDS;

EID: 0348164342     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1620498     Document Type: Article

References (57)

1. O. T. Beachley, J. Am. Chem. Soc. 92, 5372 (1970).
2. J. A. Tossell, J. H. Moore, K. McMillan, C. K. Subramanian, and M. A. Coplan, J. Am. Chem. Soc. 114, 1114 (1992).
3. G. R. Dennis and G. L. D. Ritchie, J. Phys. Chem. 97, 8403 (1993).
4. P. W. Fowler and E. Steiner, J. Phys. Chem. A 101, 1409 (1997).
5. B. Kiran, A. K. Phukan, and E. D. Jemmis, Inorg. Chem. 40, 3615 (2001).
6. B. Chiavarino, M. E. Crestoni, and S. Fornarini, J. Am. Chem. Soc. 121, 2619 (1999).
7. B. Chiavarino, M. E. Crestoni, and S. Fornarini, J. Am. Chem. Soc. 121, 2619 (1999).
8. M. L. McKee, J. Phys. Chem. 96, 5380 (1992).
9. S. Sakai, J. Phys. Chem. 99, 5883 (1995).
10. N. P. C. Westwood and N. H. Werstiuk, J. Am. Chem. Soc. 108, 891 (1986).
11. K. Erwin, J. Ho, and W. Lineberger, J. Chem. Phys. 91, 5974 (1989).
12. T. Carrington, L. M. Hubbard, H. F. Schaefer, and W. H. Miller, J. Chem. Phys. 80, 4347 (1984).
13. J. Levin, H. Feldman, A. Baer, D. Ben-Hamu, O. Heber, D. Zajfman, and Z. Vager, Phys. Rev. Lett. 81, 3347 (1998).
14. R. Schork and H. Köppel, J. Chem. Phys. 115, 7907 (2001).
15. R. Hayes, E. Fattal, N. Govind, and E. Carter, J. Am. Chem. Soc. 123, 641 (2001).
16. S. Zou and J. M. Bowman, Chem. Phys. Lett. 368, 421 (2003).
17. S. Zou, J. M. Bowman, and A. Brown, J. Chem. Phys. 118, 10012 (2003).
18. N.-Y. Chang, M.-Y. Shen, and Y. C-H, J. Chem. Phys. 106, 3237 (1997).
19. J. F. Stanton and J. Gauss, J. Chem. Phys. 110, 6079 (1999).
20. A. Meller, in Topics in Current Chemistry (Springer-Verlag, Berlin, 1972), Vol. 26, pp. 37-76.
21. P. Paetzold, in Advances in Inorganic Chemistry, edited by H. J. Emeléus and A. G. Sharpe (Academic, Orlando, 1987), Vol. 31.
22. P. Paetzold, Pure Appl. Chem. 63, 345 (1991).
23. E. R. Lory and R. F. Porter, J. Am. Chem. Soc. 95, 1766 (1973).
24. Y. Kawashima, K. Kawaguchi, and E. Hirota, J. Chem. Phys. 11, 6331 (1987).
25. C. A. Thompson, L. Andrews, J. M. L. Martin, and J. El-Yazal, J. Phys. Chem. 99, 13839 (1995).
26. W. Pieper, D. Schmitz, and P. Paetzold, Chem. Ber. 114, 3801 (1981).
27. N. C. Baird and R. K. Datta, Inorg. Chem. 11, 17 (1972).
28. J. D. Dill, P. v. R. Schleyer, and J. A. Pople, J. Am. Chem. Soc. 97, 3402 (1975).
29. P. Botschwina, Chem. Phys. 28, 231 (1978).
30. D. J. DeFrees, J. S. Binkley, and A. D. McLean, J. Chem. Phys. 80, 3720 (1984).
31. Z.-C. Guo, Chin. J. Struct. Chem. 20, 396 (2001).
32. M. T. Nguyen, J. Chem. Soc., Chem. Commun. 1987, 342.
33. T. D. Crawford and H. F. Schaefer, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 2000), Vol. 14, Chap. 2, pp. 33-136.
34. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1994), Vol. 5, Chap. 2, pp. 65-169.
35. T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Dordrecht, 1995), pp. 47-108.
36. J. Gauss, in Encyclopedia of Computational Chemistry, edited by P. Schleyer (Wiley, New York, 1998).
37. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
38. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
39. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990)
40. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 167, 609(E) (1990).
41. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
42. L. Adamowicz, W. D. Laidig, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 245 (1984).
43. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987).
44. G. E. Scuseria, J. Chem. Phys. 94, 442 (1991).
45. T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991).
46. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997).
47. J. F. Stanton and J. Gauss, in Recent Advances in Coupled-Cluster Methods, edited by R. J. Bartlett (World Scientific, Singapore, 1997), pp. 49-79.
48. J. F. Stanton, C. L. Lopreore, and J. Gauss, J. Chem. Phys. 108, 7190 (1998).
49. M. R. Hoffmann and H. F. Schaefer, Adv. Quantum Chem. 18, 207 (1986).
50. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987)
51. J. Noga and R. J. Bartlett, J. Chem. Phys. 89, 3401(E) (1988).
52. D. Feller, J. Chem. Phys. 96, 6104 (1992).
53. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
54. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995).
55. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, ACES II, 1993. The package also contains modified versions of the molecule Gaussian integral program of J. Almlöf and P. R. Taylor, the abacus integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the props property evaluation integral code of P. R. Taylor.
56. T. D. Crawford, C. D. Sherrill, E. F. Valeev, et al., PSI 3.2, 2003.
57. L. S. Fisher, K. McNeil, J. Butzen, and T. A. Holme, J. Phys. Chem. B 104, 3744 (2000).