Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry

Journal of Chemical Physics

Volumn 117, Issue 24, 2002, Pages 11175-11187

  Haworth, Naomi L ^a   Bacskay, George B ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGY; BASIS SET SUPERPOSITION ERROR; COMPUTATIONAL QUANTUM CHEMISTRY; CORE-VALENCE CORRELATION; DENSITY FUNCTIONAL THEORY; HEATS OF FORMATION; THERMOCHEMISTRY;

ACIDS; APPROXIMATION THEORY; ATOMIZATION; CALCULATIONS; COMPUTATIONAL METHODS; DIFFUSION; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; PHOSPHORUS COMPOUNDS; PROBABILITY DENSITY FUNCTION; THERMOANALYSIS;

QUANTUM THEORY;

EID: 0037461533     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1521760     Document Type: Article

References (70)

1. A. Twarowski, Combust. Flame 94, 91 (1993).
2. A. Twarowski, Combust. Flame 94, 341 (1993).
3. A. Twarowski, Combust. Flame 102, 41 (1995).
4. A. Twarowski, Combust. Flame 105, 407 (1996).
5. O. P. Korobeinichev, S. B. Ilyin, T. A. Bolshova, V. M. Shvartsberg, and A. A. Chernov, Combust. Flame 121, 593 (2000).
6. O. P. Korobeinichev, T. A. Bolshova, V. M. Shvartsberg, and A. A. Chernov, Combust. Flame 125, 744 (2001).
7. M. A. MacDonald, F. C. Gouldin, and E. M. Fisher, Combust. Flame 124, 668 (2001).
8. K. Sendt and G. B. Bacskay, J. Chem. Phys. 112, 2227 (2000).
9. D. A. Dixon and D. Feller, J. Phys. Chem. A 102, 8209 (1998).
10. D. A. Dixon, D. Feller, and G. Sandrone, J. Phys. Chem. A 103, 4744 (1999).
11. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
12. J. M. L. Martin and P. R. Taylor, J. Chem. Phys. 106, 8620 (1997).
13. J. M. L. Martin, Chem. Phys. Lett. 310, 271 (1999).
14. C. W. Bauschlicher, Jr. and A. Ricca, J. Phys. Chem. A 102, 8044 (1998).
15. C. W. Bauschlicher, Jr., J. Phys. Chem. A 103, 11126 (1999).
16. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
17. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
18. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
19. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 114, 108 (2001).
20. N. L. Haworth, G. B. Bacskay, and J. C. Mackie, J. Phys. Chem. A 106, 1533 (2002).
21. J. C. Mackie, G. B. Bacskay, and N. L. Haworth, J. Phys. Chem. A (to be published).
22. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
23. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
24. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
25. B. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
26. K. Raghavachari, G. E. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
27. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
28. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
29. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
30. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
31. D. Feller, J. Chem. Phys. 96, 6104 (1992).
32. C. Schwartz, Methods in Computational Physics (Academic, New York, 1963).
33. K. A. Peterson and T. H. Dunning, Jr. (unpublished).
34. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
35. R. D. Cowan and M. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
36. R. L. Martin, J. Phys. Chem. 87, 750 (1983).
37. K. Andersson, P.-A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
38. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Phys. Chem. 96, 1218 (1992).
39. B. O. Roos, P. R. Taylor, and P. E. S. Siegbahn, Chem. Phys. 48, 157 (1980).
40. B. O. Roos, in Ab Initio Methods in Quantum Chemistry, edited by K. P. Lawley (Wiley, Chichester, 1987), Vols. II, LXIX, p. 399.
41. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
42. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
43. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
44. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
45. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 1125 (2000).
46. L. A. Curtiss, K. Raghavachari, P. C. Redfern, A. G. Baboul, and J. A. Pople, Chem. Phys. Lett. 314, 101 (1999).
47. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, Chem. Phys. Lett. 313, 600 (1999).
48. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000).
49. D. J. Henry and L. Radom, in Theoretical Thermochemistry, edited by J. Cioslowski (Kluwer, Dordrecht, 2001).
50. P. M. Mayer, C. J. Parkinson, D. M. Smith, and L. Radom, J. Chem. Phys. 108, 604 (1998).
51. C. J. Parkinson, P. M. Mayer, and L. Radom, J. Chem. Soc., Perkin Trans. 2 11, 2305 (1999).
52. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
53. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
54. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
55. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.6, R. D. Amos, A. Bernhardsson, A Berning et al.
56. ACES II is a program product of the Quantum Theory Project, University of Florida, J. F. Stanton, J. Gauss, J. D. Watts et al. Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen and P. R. Taylor).
57. MOLCAS, Version 5.2, K. Andersson, M. Barysz, A. Bernhardsson et al. (Lund University, Sweden, 2001).
58. W. Klopper and L. Radom, (privated communication).
59. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
60. B. J. Persson, P. R. Taylor, and T. J. Lee, J. Chem. Phys. 107, 5051 (1997).
61. B. J. Persson and P. R. Taylor (private communication).
62. G. S. Kedziora, J. A. Pople, M. A. Ratner, P. C. Redfern, and L. A. Curtiss, J. Chem. Phys. 115, 718 (2001).
63. E. R. Davidson, J. Chem. Phys. 46, 3320 (1967).
64. K. R. Roby, Mol. Phys. 27, 81 (1974).
65. R. Heinzmann and R. Ahlrichs, Theor. Chim. Acta 42, 33 (1976).
66. M. W. Chase Jr., J. Phys. Chem. Ref. Data Monogr. 9, 1 (1998).
67. J. C. Berkowitz, J. Chem. Phys. 90, 1 (1989).
68. S. R. G. Gunn, J. Phys. Chem. 65, 779 (1961).
69. J. Drowart, C. E. Myers, R. Szwarc, A. Vander Auwera-Mahieu, and O. M. Uy, J. Chem. Soc., Faraday Trans. 2 68, 1749 (1972).
70. D. L. Hildenbrand and K. H. Lau, J. Chem. Phys. 100, 8373 (1994).