Interaction of lead atom with atmospheric dioxygen and ozone: Quantic study of the structure and the stability of resulting Pb (On) (n=1,2,3) compounds

Journal of Chemical Physics

Volumn 122, Issue 15, 2005, Pages

  Benjelloun, Adil Touimi ^a   Daoudi, Abdelali ^a   Chermette, Henry ^b,c  

^a SIDI MOHAMED BEN ABDELLAH UNIVERSITY   (Morocco)

^b UNIVERSITÉ LYON 1   (France)

^c Laboratoire de Chimie Organique   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL QUANTUM CHEMISTRY; EFFECTIVE CORE POTENTIALS (ECP); MOLECULAR OXYGEN; THERMAL DISSOCIATION;

ATOMS; COMPLEXATION; DISSOCIATION; ELECTRON TRANSITIONS; ENTHALPY; GROUND STATE; INFRARED RADIATION; LEAD COMPOUNDS; OZONE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SPECTROSCOPY; THERMODYNAMIC PROPERTIES;

LEAD;

EID: 20844444548     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1884986     Document Type: Article

References (51)

1. See http://www.citepa.org/emissions/
2. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
3. S. G. Wang and W. H. E. Schwarz, J. Mol. Struct.: THEOCHEM 338, 347 (1995).
4. X. Wang and L. Andrews, J. Am. Chem. Soc. 125, 6587 (2003).
5. S. A. Konnov, L. V. Serebrennikov, and A. A. Maltsev, Zh. Neorg. Khim. 27, 323 (1982).
6. G. V. Chertihin and L. Andrews, J. Chem. Phys. 105, 2561 (1996).
7. A. T. Benjelloun, A. Daoudi, and H. Chermette, J. Chem. Phys. 121, 7207 (2004);
8. A. Daoudi, A. Touimi Benjelloun, J. P. Flament, and G. Berthier, J. Mol. Spectrosc. 194, 8 (1999).
9. A. T. Benjelloun, A. Daoudi, and H. Chermette, Mol. Phys. 103, 317 (2004).
10. K. Balasubramanian, Chem. Rev. (Washington, D.C.) 89, 1801 (1989).
11. O. Matsuoka, L. Pisani, and E. Clementi, Chem. Phys. Lett. 202, 13 (1993).
12. K. G. Dyall, J. Chem. Phys. 98, 2191 (1993).
13. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
14. S. A. Wildman, G. A. Dilabio, and P. A. Christiansen, J. Chem. Phys. 107, 9975 (1997).
15. B. Metz, H. Stoll, and M. Dolg, J. Chem. Phys. 113, 2563 (2000).
16. O. P. Charkin, N. M. Klimenko, and P. v. R. Schleyer, Russ. J. Inorg. Chem. 47, 231 (2002).
17. T. S. Zyubina, Russ. J. Inorg. Chem. 43, 282 (1998).
18. W. Liu, C. V. Wuellen, Y. K. Han, Y. J. Choi, and Y. S. Lee, Adv. Quantum Chem. 39, 325 (2001).
19. J. A. Pople and R. K. Nesbet, J. Chem. Phys. 22, 571 (1954).
20. G. Berthier, J. Chim. Phys. Phys.-Chim. Biol. 52, 363 (1954).
21. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
22. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, Applications of Post-Hartree-Fock Methods, edited by, K. B. Lipkowitz, and, D. B. Boyd, (VCH, New York, 1994), Vol. 5, Chap..
23. W. Kohn and L. Sham, Phys. Rev. B 33, 8800 (1986).
24. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
25. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
26. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98 package Revision A.5, Gaussian, Inc., Pittsburgh, PA, 1998.
27. P. Fuentealba, H. Preuss, H. Stoll, and L. V. Szentpaly, Chem. Phys. Lett. 89, 418 (1989).
28. T. Leininger, A. Nicklass, H. Stoll, M. Dolg, and P. Schwerdtfeger, J. Chem. Phys. 105, 1052 (1996).
29. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
30. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993).
31. C. Gonzalez and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989).
32. C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990).
33. Amsterdam Density Functional (ADF) program, Theoretical Chemistry, Vrije Universiteit, de Boelelaan, 1081 HV Amsterdam, The Netherlands; E. J. Baerends, D. E. Ellis, and P. Ross, Chem. Phys. 0301-0104 10.1016/S0301-0104(99)00271-2 2, 41 (1973); G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
34. Amsterdam Density Functional (ADF) program, Theoretical Chemistry, Vrije Universiteit, de Boelelaan, 1081 HV Amsterdam, The Netherlands; E. J. Baerends, D. E. Ellis, and P. Ross, Chem. Phys. 2, 41 (1973);
35. G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
36. L. R. Hunter, S. E. Maxwell, K. A. Ulmer, N. D. Charney, S. K. Peck, D. Krause, Jr., S. Ter-Avetisyan, and D. DeMille, Phys. Rev. A 65, 030501 (R) (2002).
37. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002).
38. S. Shih, R. J. Buenker, and S. D. Peyerimhoff, Chem. Phys. Lett. 28, 463 (1974).
39. P. J. Hay, T. H. Dunning, Jr., and W. A. Goddard III, J. Chem. Phys. 62, 3912 (1975).
40. T. J. Lee, Chem. Phys. Lett. 169, 529 (1990).
41. T. J. Lee and G. E. Scuseria, J. Chem. Phys. 93, 489 (1990).
42. T. Müller, S. S. Xantheas, H. Dachsel, R. J. Harriso, J. Nieplocha, R. Shepard, G. S. Kedziora, and H. Lischka, Chem. Phys. Lett. 293, 72 (1998).
43. A. Barbe, C. Secroun, A. Goldman, and J. R. Gillis, J. Mol. Spectrosc. 49, 171 (1974).
44. T. Tanka and Y. Morino, J. Mol. Spectrosc. 33, 538 (1977).
45. D. W. Arnold, C. Xu, E. H. Kin, and D. M. Neumark, J. Chem. Phys. 101, 912 (1994).
46. G. J. Atchity and K. Ruedenberg, J. Chem. Phys. 99, 3790 (1993).
47. S. G. Wang and W. H. E. Schwarz, J. Chem. Phys. 105, 4641 (1996).
48. A. Bos and J. S. Ogden, J. Chem. Phys. 77, 1513 (1973).
49. A. Bos, J. S. Ogden, and L. Orgee, J. Chem. Phys. 78, 1763 (1974).
50. H. Z. Schnockel, Z. Anorg. Allg. Chem. 460, 37 (1980).
51. L. Andrews and M. McCluskey, J. Mol. Spectrosc. 154, 223 (1992).