An infrared spectroscopic and quasirelativistic theoretical study of the coordination and activation of dinitrogen by thorium and uranium atoms

Journal of Chemical Physics

Volumn 108, Issue 17, 1998, Pages 7121-7130

  Kushto, Gary P ^a   Souter, Philip F ^a,b   Andrews, Lester ^a  

^a UNIVERSITY OF VIRGINIA   (United States)

^b PROCTER AND GAMBLE COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CHEMICAL ACTIVATION; COORDINATION REACTIONS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; MOLECULES; NITROGEN; THORIUM; URANIUM;

ACTINIDE METAL LIGAND REACTION; DINITROGEN; GAS PHASE REACTION; QUASIRELATIVISTIC DENSITY FUNCTIONAL THEORY;

INFRARED SPECTROSCOPY;

EID: 0032072980     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476129     Document Type: Article

References (32)

1. Organometallics of the f-Elements, edited by T. J. Marks and R. D. Fischer (Reidel, Dordrecht. 1979).
2. The Chemistry of the Actinide Elements, edited by J. J. Katz, G. T. Seaborg and L. R. Morss (Chapman and Hall, New York, 1986).
3. R. G. Denning, Bond Struct. 79, 215 (1992).
4. K. Tatsumi and A. Nakamura, Inorg. Chem. 19, 2656 (1980).
5. P. Pyykkö, L. J. Laakkonen, and K. Tatsumi, Inorg. Chem. 28, 1801 (1989).
6. M. Pepper and B. E. Bursten, Chem. Rev. 91, 719 (1991).
7. S. D. Gabelnick, G. T. Reedy, and M. G. Chasanov, J. Chem. Phys. 58, 4468 (1973).
8. D. W. Green and G. T. Reedy, J. Chem. Phys. 65, 2921 (1976).
9. D. W. Green and G. T. Reedy, J. Mol Spectrosc. 74, 423 (1979).
10. D. W Green and G T. Reedy, J. Chem. Phys 69, 522 (1978).
11. R. D. Hunt and L. Andrews, J. Chem. Phys 98, 3690 (1993).
12. R. D. Hunt, J. T. Yustein, and L. Andrews, J. Chem. Phys. 98, 6070 (1993).
13. P. F. Souter, G. P. Kushto, and L. Andrews, Chem. Commun. (Cambridge) 1996, 2401 (1996): P. F. Souter, G. P. Kushto, L. Andrews, and M. Neurock, J. Am. Chem. Soc. 119, 1682 (1997).
14. P. F. Souter, G. P. Kushto, and L. Andrews, Chem. Commun. (Cambridge) 1996, 2401 (1996): P. F. Souter, G. P. Kushto, L. Andrews, and M. Neurock, J. Am. Chem. Soc. 119, 1682 (1997).
15. G. P. Kushto, P. F. Souter, and L. Andrews, J. Chem. Phys. 106, 5894 (1997).
16. L. Andrews and T. R. Burkholder, J. Chem. Phys. 95, 8697 (1991).
17. P. Hassanzadeh and L. Andrews, J. Phys. Chem 96, 9117 (1992).
18. ADF 2.1. Theoretical Chemistry (Vrije Universiteit, Amsterdam).
19. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
20. G. teVelde and E. J Baerends, J. Comput. Phys. 99, 84 (1992).
21. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
22. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
23. T. Zeiegler, Ph.D. thesis, Vrije Universiteit, Amsterdam, 1987; C. Heinemann, H. H. Cornehl, D. Schroder, M. Dolg, and S. Schwarz, Inorg. Chem. 35, 2463 (1996).
24. T. Zeiegler, Ph.D. thesis, Vrije Universiteit, Amsterdam, 1987; C. Heinemann, H. H. Cornehl, D. Schroder, M. Dolg, and S. Schwarz, Inorg. Chem. 35, 2463 (1996).
25. P. M. Boerrigte, Ph.D. thesis, Vrije Universiteit, Amsterdam, 1987.
26. S. Larsson and P. Pyykkö, Chem. Phys. 101, 355 (1986).
27. P. Pyykkö and L. Laaksonen, J. Phys. Chem. 88, 4892 (1984).
28. W. R. Wadt, J. Am. Chem. Soc. 103, 6053 (1981).
29. L. Andrews, W. D. Bare, and G. V. Chertihin, J. Phys. Chem A 101, 8417 (1997).
30. G. V. Chertihin, L. Andrews, and M. Neurock, J. Phys. Chem 100, 14609 (1996).
31. G. P. Kushto, P. F. Souter, and L. Andrews (work in progress).
32. P. Pyykkö, J. Liu, and N. Runeberg, J. Phys. Cham. 98, 4809 (1994).