W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?

Molecular Physics

Volumn 105, Issue 19-22, 2007, Pages 2499-2505

  Karton, Amir ^a   Martin, Jan M L ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

Atomic heat of formation; Phosphorus; W4 theory

Indexed keywords

ATOMS; ENTHALPY; HEAT TREATMENT; THERMOCHEMISTRY;

ATOMIC HEAT OF FORMATION; W4 THEORY;

PHOSPHORUS;

EID: 38849111384     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701543572     Document Type: Article

References (61)

1. See, e.g., R. O. Jones and D. Hohl, J. Chem. Phys. 92, 6710 (1990) and references therein.
2. R. Ahlrichs, S. Brode, and C. Ehrhardt, J. Am. Chem. Soc. 107, 7260 (1985).
3. B. J. Persson, P. R. Taylor, and T. J. Lee, J. Chem. Phys. 107, 5051 (1997).
4. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
5. M. Häser and O. Treutler, J. Chem. Phys. 102, 3703 (1997).
6. N. Brassington, H. J. Edwards, and D. Long, J. Raman Spectrosc. 11, 346 (1981).
7. V. Boudon, E. B. Mkadmi, H. Bürger, and G. Pierre, Chem. Phys. Lett. 305, 21 (1999).
8. A. Kornath, A. Kaufmann, and M. Torheyden, J. Chem. Phys. 116, 3323 (2002).
9. N. Haworth and G. B. Bacskay, J. Chem. Phys. 117, 11175 (2002).
10. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere Publishing, New York, 1989).
11. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere Publishing, New York, 1989) (see also http://www.codata.org/resources/databases/key1.html).
12. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979). Available online at: http://webbook.nist. gov/chemistry
13. A. Karton, E. Rabinovich, J. M. L. Martin, and B. Ruscic, J. Chem. Phys. 125, 144108 (2006).
14. B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, J. Phys. Chem. A 108, 9979 (2004).
15. B. Ruscic, in 2005 Yearbook of Science and Technology (annual update to McGraw-Hill Encyclopedia of Science and Technology) (McGraw-Hill, New York, 2004), p. 3.
16. B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, J. Phys. Conf. Ser. 16, 561 (2005).
17. A. Karton and J. M. L. Martin, J. Phys. Chem. A, 111, 5936 (2007).
18. MOLPRO is a package of ab initio programs written by H.-J. Werner, P. J. Knowles, M. Schtz, R. Lindh, P. Celani, T. Korona, G. Rauhut, F. R. Manby, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklaß, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone R. Tarroni, and T. Thorsteinsson.
19. ACES II (Austin-Mainz-Budapest version) is an electronic structure program system written by J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett, with contributions from A. A. Auer, D. B. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, W. J. Lauderdale, T. Metzroth, and K. Ruud.
20. MRCC, a string-based general coupled cluster program suite written by M. Kállay. See also M. Kállay and P. R. Surjan, J. Chem. Phys. 115, 2945 (2001) (also http://www.mrcc.hu).
21. M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005).
22. See also: Y. J. Bomble, J. F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005).
23. Approximate CCSDT(Q) methods relying on approximate factorization were earlier proposed by Bartlett and coworkers: S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett. 158, 550 (1989);
24. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990);
25. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 9221 (1998);
26. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 114, 3919 (2001);
27. S. Hirata, P. D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, J. Chem. Phys. 121, 12197 (2004);
28. S. A. Kucharski, M. Kolaski, and R. J. Bartlett, J. Chem. Phys. 114, 692 (2001).
29. E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921 (2003).
30. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, PSI 3.2, 2003 (see also: http://www.psicode.org).
31. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
32. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
33. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
34. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002).
35. P. Pulay, Chem. Phys. Lett. 73, 393 (1980);
36. J. Comput. Chem. 3, 556 (1982).
37. A. Karton, P. R. Taylor, and J. M. L. Martin, J. Chem. Phys., submitted.
38. M. Douglas and N. M. Kroll, Ann. Phys. (NY) 82, 89 (1974);
39. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
40. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
41. P. J. Knowles, C. Hampel, and H. J. Werner, J. Chem. Phys. 99, 5219 (1993); Erratum 112, 3106 (2000).
42. W. Klopper, Molec. Phys. 99, 481 (2001).
43. R. D. Cowan and M. Griffin, J. Opt. Soc. Am. 66, 1010 (1976);
44. R. L. Martin, J. Phys. Chem. 87, 750 (1983).
45. K. Andersson, P.-Å. Malmqvist, B. O. Roo, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990);
46. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Phys. Chem. 96, 1218 (1992).
47. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
48. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001). These basis sets were obtained from the EMSL Basis Set Exchange, http://purl.oclc.org/NET/EMSL/BSE,
49. which is documented in: K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 47, 1045 (2007).
50. G. Herzberg, Ann. Phys. 407, 677 (1932).
51. B. Ruscic, J. E. Boggs, A. Burcat, A. G. Csaszar, J. Demaison, R. Janoschek, J. M. L. Martin, M. L. Morton, M. J. Rossi, J. F. Stanton, P. G. Szalay, P. R. Westmoreland, F. Zabel, and T. Berces, J. Phys. Chem. Ref. Data 34, 573-656 (2005) (see also http://www.iupac.org/projects/2003/2003-024- 1-100.html).
52. A. Karton and J. M. L. Martin, Theor. Chem. Acc. 115, 330 (2006).
53. F. Jensen, Theor. Chem. Acc. 113, 267 (2005).
54. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
55. D. W. Schwenke, J. Chem. Phys. 122, 014107 (2005).
56. NIST Atomic Spectral Database, Version 3.1.2 (National Institute for Standards and Technology, Gaithersburg, MD) (http://physics.nist.gov/PhysRef Data/ASD/index.html).
57. T. J. Lee and P. R. Taylor, Int. J. quant. Chem. Symp. 23, 199 (1989).
58. M. L. Leininger, I. M. B. Nielsen, T. D. Crawford, and C. L. Janssen, Chem. Phys. Lett. 328, 431 (2000);
59. C. L. Janssen and I. M. B. Nielsen, Chem. Phys. Lett. 290, 423 (1998);
60. I. M. B. Nielsen and C. L. Janssen, Chem. Phys. Lett. 310, 568 (1999).
61. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 84, 4481 (1986).