A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules

Journal of Chemical Physics

Volumn 123, Issue 14, 2005, Pages

  Alcoba, Diego R ^a   Lain, Luis ^a   Torre, Alicia ^a   Bochicchio, Roberto C ^b  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC DOMAINS; DENSITY MATRIX; ELECTRON SYSTEM; SPATIAL DECOMPOSITION;

ATOMS; CHEMICAL BONDS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONS; MATRIX ALGEBRA; MOLECULES; RELIABILITY;

MOLECULAR DYNAMICS;

EID: 26944446906     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2069927     Document Type: Article

References (36)

1. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
2. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, UK, 1990), and references therein.
3. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988), and references therein.
4. A. E. Clark and E. R. Davidson, J. Chem. Phys. 115, 7382 (2001).
5. E. R. Davidson and A. E. Clark, Mol. Phys. 100, 373 (2002).
6. P. Salvador, M. Duran, and I. Mayer, J. Chem. Phys. 115, 1153 (2001).
7. D. R. Alcoba, A. Torre, L. Lain, and R. C. Bochicchio, J. Chem. Phys. 122, 074102 (2005).
8. V. H. Smith, in Electron Distribution and the Chemical Bond, edited by, P. Coppens, and, M. B. Hall, (Plenum, New York, 1982), and references therein.
9. J. Fernandez Rico, R. Lopez, and G. Ramirez, J. Chem. Phys. 110, 4213 (1999).
10. J. Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, and E. V. Ludeña, J. Comput. Chem. 25, 1355 (2004).
11. P. D. Walker and P. G. Mezey, J. Am. Chem. Soc. 115, 12423 (1993).
12. P. D. Walker and P. G. Mezey, J. Am. Chem. Soc. 116, 12022 (1994).
13. T. E. Exner and P. G. Mezey, J. Phys. Chem. A 106, 11791 (2002).
14. R. L. Fulton, J. Phys. Chem. 97, 7516 (1993).
15. R. L. Fulton and S. T. Mixon, J. Phys. Chem. 99, 9768 (1995).
16. R. L. Fulton, J. Phys. Chem. A 108, 11691 (2004).
17. A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963).
18. R. C. Bochicchio, A. Torre, and L. Lain, J. Chem. Phys. 122, 084117 (2005).
19. J. E. Harriman, Phys. Rev. A 17, 1249 (1978).
20. D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004).
21. G. Strang, Linear Algebra and Its Applications, 4th ed. (Brooks/Cole, Belmont, CA 2005).
22. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic, New York, 1976).
23. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
24. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
25. D. R. Alcoba and C. Valdemoro, Int. J. Quantum Chem. 102, 629 (2005).
26. J. Cioslowski, Int. J. Quantum Chem. S24, 15 (1990).
27. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Revision C.02 (Gaussian Inc., Wallingford, CT, 2004).
28. D. R. Alcoba, L. Lain. A. Torre, and R. C. Bochicchio, Chem. Phys. Lett. 407, 379 (2005).
29. J. Cioslowski and S. T. Mixon, Inorg. Chem. 32, 3209 (1993).
30. D. A. Mazziotti, Chem. Phys. Lett. 289, 419 (1998).
31. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 116, 4787 (2002).
32. L. Lain, A. Torre, and R. Bochicchio, J. Chem. Phys. 117, 5497 (2002).
33. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
34. A. Torre, L. Lain and R. Bochicchio, J. Phys. Chem. A 107, 127 (2003).
35. R. C. Bochicchio, L. Lain, and A. Torre, Chem. Phys. Lett. 374, 567 (2003).
36. R. M. Lobayan, R. C. Bochicchio, L. Lain, and A. Torre, J. Chem. Phys. (to be published).