The dual descriptor: Working equations applied on electronic open-shell molecular systems

Chemical Physics Letters

Volumn 506, Issue 1-3, 2011, Pages 104-111

  Martínez Araya, Jorge Ignacio ^a  

^a UNIVERSIDAD PEDRO DE VALDIVIA   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

CARBENES; DESCRIPTORS; FRONTIER MOLECULAR ORBITALS; MOLECULAR SYSTEMS; NO MOLECULE; OPEN-SHELL; OPEN-SHELL SYSTEMS; SPIN-POLARIZED DENSITY-FUNCTIONAL THEORIES; STATE MULTIPLICITY; WORKING EQUATIONS;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; HIERARCHICAL SYSTEMS; MOLECULAR MODELING; MOLECULAR ORBITALS;

MOLECULES;

EID: 79953221422     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.02.051     Document Type: Article

References (50)

1. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
2. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
3. R.G. Parr, and W. Yang Annu. Rev. Phys. Chem. 46 1995 701
4. P.W. Ayers, and R.G. Parr J. Am. Chem. Soc. 122 2000 2010
5. P. Geerlings, F. De Proft, and W. Langenaeker Chem. Rev. 103 2003 1793
6. J.L. Gázquez J. Mex. Chem. Soc. 52 2008 3
7. R.G. Pearson J. Chem. Educ. 64 1987 561
8. R.G. Parr, and W. Yang In Density-Functional Theory of Atoms and Molecules 1989 Oxford University Press New York p. 99
9. R. Contreras, P. Fuentealba, M. Galván, and P. Pérez Chem. Phys. Lett. 304 1999 405
10. P. Senet J. Chem. Phys. 105 1996 6471
11. P.W. Ayers J. Math. Chem. 43 2006 285
12. R.G. Parr, and W. Yang J. Am. Chem. Soc. 106 1984 4049
13. W. Yang, R.G. Parr, and R. Pucci J. Chem. Phys. 81 1984 2862
14. C. Morell, A. Grand, and A. Toro-Labbé J. Phys. Chem. A 109 2005 205
15. C. Morell, A. Grand, and A. Toro-Labbé Chem. Phys. Lett. 425 2006 342
16. P. Fuentealba, and R.G. Parr J. Chem. Phys. 94 1991 5559
17. A. Toro-Labbé, Theoretical Aspects of Chemical Reactivity vol. 19 2007 Elsevier Science Amsterdam 101
18. P.W. Ayers, C. Morell, F. De Proft, and P. Geerlings Chem. Eur. J. 13 2007 8240
19. C. Morell, P.W. Ayers, A. Grand, S. Gutiérrez-Oliva, and A. Toro-Labbé Phys. Chem. Chem. Phys. 10 2008 7239
20. C. Morell, A. Hocquet, A. Grand, and B. Jamart-Grégoire THEOCHEM 849 2008 46
21. C. Cárdenas, N. Rabi, P.W. Ayers, C. Morell, P. Jaramillo, and P. Fuentealba J. Phys. Chem. A 113 2009 8660
22. R. Flores-Moreno J. Chem. Theory Comput. 6 2010 48
23. J. Martínez Chem. Phys. Lett. 478 2009 310
24. T.A. Koopmans Physica 1 1934 104
25. J.I. Martínez, J.L. Moncada, and J.M. Larenas J. Mol. Model. 16 2010 1825
26. M. Galván, A. Vela, and J.L. Gázquez J. Phys. Chem. 92 1988 6470
27. D. Guerra, J. Andrés, E. Chamorro, and P. Pérez Theor. Chem. Acc. 118 2007 325
28. P. Pérez, E. Chamorro, and P.W. Ayers J. Chem. Phys. 128 2008 204108
29. E. Chamorro, P. Pérez, M. Duque, F. De Proft, and P. Geerlings J. Chem. Phys. 129 2008 064117
30. J. Garza, R. Vargas, A. Cedillo, M. Galván, and P.K. Chattaraj Theor. Chem. Acc. 115 2006 257
31. H.B. Schlegel J. Comp. Chem. 3 1982 214
32. A. Szabo, and N.S. Ostlund Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory 1996 Dover Publications Inc. New York p. 108
33. R. McWeeny, and G. Dierksen J. Chem. Phys. 49 1968 4852
34. C. Møller, and M.S. Plesset Phys. Rev. 46 1934 618
35. M. Head-Gordon, J.A. Pople, and M.J. Frisch Chem. Phys. Lett. 153 1988 503
36. A.D. Becke J. Chem. Phys. 98 1993 5648
37. C.L. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
38. F. Jensen Introduction to Computational Chemistry 2007 John Wiley and Sons, Ltd. Chichester p. 192
39. M.J. Frisch, J.A. Pople, and J.S. Binkley J. Chem. Phys. 80 1984 3265
40. M.J. Frisch Gaussian 03, Revision E.01 2004 Gaussian, Inc. Wallingford, CT
41. P.W. Ayers, J.S.M. Anderson, and L.J. Bartolotti Int. J. Quantum Chem. 101 2005 520
42. R. Vargas, and M. Galván J. Phys. Chem. 100 1996 14651
43. T. Fievez, N. Sablon, F. De Proft, P.W. Ayers, and P. Geerlings J. Chem. Theory Comput. 4 2008 1065
44. L.J. Bartolotti, and P.W. Ayers J. Phys. Chem. A 109 2005 1146
45. S. Grimme J. Comput. Chem. 24 2003 1529
46. J.B. Foresman, and A. Frisch Exploring Chemistry with Electronic Structure Methods 1996 Gaussian Inc. Pittsburgh
47. M.Z. Kassaee, F.A. Shakib, M.R. Momeni, M. Ghambarian, and S.M. Musavi J. Org. Chem. 75 2010 2539
48. K. Hirai, T. Itoh, and H. Tomioka Chem. Rev. 109 2009 3275
49. P.W. Ayers, C. Morell, F. De Proft, and P. Geerlings Chem. Eur. J. 13 2007 8240
50. F. De Proft J. Chem. Theory Comput. 4 2008 595