Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Löwdin, and natural population analysis tell us?

Journal of Chemical Physics

Volumn 121, Issue 6, 2004, Pages 2563-2570

  Clark, Aurora E ^a   Sonnenberg, Jason L ^b   Hay, P Jeffrey ^a   Martin, Richard L ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTHS; FUZZY ATOM TECHNIQUES; NATURAL POPULATION ANALYSIS (NPA); WAVE FUNCTION ANALYSIS;

ALGORITHMS; APPROXIMATION THEORY; CHEMICAL BONDS; COMPLEXATION; COMPUTATIONAL GEOMETRY; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; FUZZY SETS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; TOPOLOGY;

ACTINIDES;

EID: 4344622673     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1766292     Document Type: Article

References (51)

1. (a) Gmelin Handbook U Supplement A6, edited by R. G. Denning (Springer, Berlin, 1983), pp. 31-79;
2. (b) R. Boča, M. Breza, and P. Pelikán, Struct. Bonding (Berlin) 71, 57 (1989);
3. (c) P. Pyykkö and Y.-F. Zhao, Inorg. Chem. 30, 3787 (1991);
4. (d) P. Pyykkö, J. Li, and N. J. Runeberg, J. Phys. Chem. 98, 4809 (1994).
5. P. O. Löwdin, Adv. Quantum Chem. 5, 185 (1970).
6. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955); 23, 1841 (1955); 23, 2338 (1955); 23, 2343 (1955).
7. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955); 23, 1841 (1955); 23, 2338 (1955); 23, 2343 (1955).
8. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955); 23, 1841 (1955); 23, 2338 (1955); 23, 2343 (1955).
9. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955); 23, 1841 (1955); 23, 2338 (1955); 23, 2343 (1955).
10. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 7211 (1980); A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
11. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 7211 (1980); A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
12. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 7211 (1980); A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
13. R. F. W. Bader and T. T. Nguyen-Dang, Adv. Quantum Chem. 14, 63 (1981); Atoms in Molecules - A Quantum Theory, edited by R. F. W. Bader (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991).
14. R. F. W. Bader and T. T. Nguyen-Dang, Adv. Quantum Chem. 14, 63 (1981); Atoms in Molecules - A Quantum Theory, edited by R. F. W. Bader (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991).
15. R. F. W. Bader and T. T. Nguyen-Dang, Adv. Quantum Chem. 14, 63 (1981); Atoms in Molecules - A Quantum Theory, edited by R. F. W. Bader (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991).
16. (a) A. E. Clark and E. R. Davidson, Int. J. Quantum Chem. 93, 384 (2003);
17. (b) I. Mayer and P. Salvador, Chem. Phys. Lett. 383, 368 (2004);
18. (c) P. Salvador and I. Mayer, J. Chem. Phys. 120, 5046 (2004).
19. J. L. Sonnenberg, P. J. Hay, R. L. Martin, and B. E. Bursten, Inorg. Chem. (to be published).
20. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, E. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
21. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, E. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
22. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. GAUSSIAN 03, Revision B.04, Gaussian, Inc., Pittsburgh, PA, 2003.
23. W. Küchle, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 100, 7535 (1994).
24. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
25. MELD is a set of electronic structure programs written by L. E. McMurchie, S. T. Elbert, S. R. Langhoff, and E. R. Davidson, with extensive modifications by D. Feller and D. C. Rawlings, available from http://mypage.iu.edu/~davidson
26. AIM2000 Home Page http://www.aim2000.de
27. L. Gagliardi, P.-A. Malmqvist,. B. O. Roos, and J. M. Dyke, J. Phys. Chem. A 105, 10602 (2001).
28. M. Zhou, L. Andrews, N. Ismail, and C. Marsden, J. Phys. Chem. A 104, 5495 (2000).
29. N. Ismail, J.-L. Heully, T. Saue, J.-P. Daudey, and C. J. Marsden, Chem. Phys. Lett. 300, 296 (1999).
30. J. J. Katz, L. R. Morss, and G. T. Seaborg, in The Chemistry of the Actinide Elements, 2nd ed., edited by J. J. Katz, G. T. Seaborg, and L. R. Morss (Chapman and Hall, London, 1986), pp. 1137-1140.
31. E. M. van Wezenbeek, E. J. Baerends, and J. G. Snijders, Theor. Chim. Acta 81, 139 (1991).
32. I. Mayer, Int. J. Quantum Chem. 29, 73 (1986); 29, 477 (1986).
33. I. Mayer, Int. J. Quantum Chem. 29, 73 (1986); 29, 477 (1986).
34. I. Mayer, Chem. Phys. Lett. (to be published).
35. A. E. Clark and E. R. Davidson, J. Chem. Phys. 115, 7382 (2001).
36. F. Maseras and K. Morokuma, Chem. Phys. Lett. 195, 500 (1992).
37. R. F. W. Bader, T. S. Slee, D. Cremer, and E. Kraka, J. Am. Chem. Soc. 105, 5061 (1983).
38. J. Cioslowski and S. T. Mixon, J. Am. Chem. Soc. 113, 4142 (1991).
39. F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, 4th ed. (Wiley, New York, 1980), pp. 14 and 1006.
40. This is similar to standard numerical integration techniques: A. D. Becke, J. Chem. Phys. 76, 6037 (1982); 78, 4787 (1983); 84, 45 (1986); A. D. Becke, Phys. Rev. A 33, 2786 (1986); L. Laaksonen, D. Sundholm, and P. Pyykkö, Int. J. Quantum Chem. 27, 601 (1985); T. Zeigler, V. Tschinke, and A. D. Becke, J. Am. Chem. Soc. 109, 1351 (1987); R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
41. This is similar to standard numerical integration techniques: A. D. Becke, J. Chem. Phys. 76, 6037 (1982); 78, 4787 (1983); 84, 45 (1986); A. D. Becke, Phys. Rev. A 33, 2786 (1986); L. Laaksonen, D. Sundholm, and P. Pyykkö, Int. J. Quantum Chem. 27, 601 (1985); T. Zeigler, V. Tschinke, and A. D. Becke, J. Am. Chem. Soc. 109, 1351 (1987); R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
42. This is similar to standard numerical integration techniques: A. D. Becke, J. Chem. Phys. 76, 6037 (1982); 78, 4787 (1983); 84, 45 (1986); A. D. Becke, Phys. Rev. A 33, 2786 (1986); L. Laaksonen, D. Sundholm, and P. Pyykkö, Int. J. Quantum Chem. 27, 601 (1985); T. Zeigler, V. Tschinke, and A. D. Becke, J. Am. Chem. Soc. 109, 1351 (1987); R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
43. This is similar to standard numerical integration techniques: A. D. Becke, J. Chem. Phys. 76, 6037 (1982); 78, 4787 (1983); 84, 45 (1986); A. D. Becke, Phys. Rev. A 33, 2786 (1986); L. Laaksonen, D. Sundholm, and P. Pyykkö, Int. J. Quantum Chem. 27, 601 (1985); T. Zeigler, V. Tschinke, and A. D. Becke, J. Am. Chem. Soc. 109, 1351 (1987); R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
44. This is similar to standard numerical integration techniques: A. D. Becke, J. Chem. Phys. 76, 6037 (1982); 78, 4787 (1983); 84, 45 (1986); A. D. Becke, Phys. Rev. A 33, 2786 (1986); L. Laaksonen, D. Sundholm, and P. Pyykkö, Int. J. Quantum Chem. 27, 601 (1985); T. Zeigler, V. Tschinke, and A. D. Becke, J. Am. Chem. Soc. 109, 1351 (1987); R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
45. This is similar to standard numerical integration techniques: A. D. Becke, J. Chem. Phys. 76, 6037 (1982); 78, 4787 (1983); 84, 45 (1986); A. D. Becke, Phys. Rev. A 33, 2786 (1986); L. Laaksonen, D. Sundholm, and P. Pyykkö, Int. J. Quantum Chem. 27, 601 (1985); T. Zeigler, V. Tschinke, and A. D. Becke, J. Am. Chem. Soc. 109, 1351 (1987); R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
46. This is similar to standard numerical integration techniques: A. D. Becke, J. Chem. Phys. 76, 6037 (1982); 78, 4787 (1983); 84, 45 (1986); A. D. Becke, Phys. Rev. A 33, 2786 (1986); L. Laaksonen, D. Sundholm, and P. Pyykkö, Int. J. Quantum Chem. 27, 601 (1985); T. Zeigler, V. Tschinke, and A. D. Becke, J. Am. Chem. Soc. 109, 1351 (1987); R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
47. A and Eq. (24) for the interatomic cell function.
48. J. C. Slater, J. Chem. Phys. 39, 3199 (1964).
49. E. Clementi, D. L. Raimondi, and W. P. Reinardt, J. Chem. Phys. 38, 2686 (1963).
50. J. E. Huheey, E. A. Keiter, and R. L. Keiter, Inorganic Chemistry: Principles of Structure and Reactivity, 4th ed. (Harper Collins, New York, 1993); J. E. Huheey, Inorganic Chemistry: Principles of Structure and Reactivity, 3rd ed. (Harper International, New York, 1983).
51. J. E. Huheey, E. A. Keiter, and R. L. Keiter, Inorganic Chemistry: Principles of Structure and Reactivity, 4th ed. (Harper Collins, New York, 1993); J. E. Huheey, Inorganic Chemistry: Principles of Structure and Reactivity, 3rd ed. (Harper International, New York, 1983).