Generalized Jensen divergence analysis of atomic electron densities in conjugated spaces

International Journal of Quantum Chemistry

Volumn 111, Issue 2, 2011, Pages 297-306

  Angulo, J C ^a   Lopez Rosa S ^a   Antolin J ^a,b   Esquivel, R O ^a,c  

^a UNIVERSITY OF GRANADA   (Spain)

^b UNIVERSITY OF ZARAGOZA   (Spain)

^c DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

atomic decomposition in subshells; atomic one particle densities; Hartree Fock and Bare Coulomb Field densities; Jensen R nyi and Jensen Shannon divergences; shell filling patterns

Indexed keywords

HARTREE-FOCK; JENSEN-SHANNON DIVERGENCE; PARTICLE DENSITIES; SHELL-FILLING PATTERNS; SUBSHELLS;

MOLECULAR PHYSICS; PROBABILITY DISTRIBUTIONS;

ATOMS;

EID: 78649718097     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22728     Document Type: Article

References (58)

1. Shannon, C. E.,;, Weaver, W., The Mathematical Theory of Communication; University of Illinois Press: Urbana, 1949.
2. Fisher, R. A., Proc Cambridge Philos Soc 1925, 22, 700.
3. Pipek, J.,;, Varga, I., Phys Rev A 1992, 46, 3148.
4. Onicescu, O. C. R., Acad Sci Paris A 1966, 263, 841.
5. López-Ruiz, R.,;, Mancini, H. L.,;, Calbet, X., Phys Lett A 1995, 209, 321.
6. Frieden, B. R., Science from Fisher Information; Cambridge University Press: Cambridge, 2004.
7. Cover, T. M.,;, Thomas, J. A., Elements of Information Theory; Wiley-Interscience: New York, 1991.
8. Gadre, S. R.,;, Bendale, R. D.,;, Gejji, S. P., Chem Phys Lett 1985, 17, 138.
9. Ho, M.,;, Smith, V. H., Jr.,;, Weaver, D. F.,;, Gatti, C.,;, Sagar, R. P.,;, Esquivel, R. O., J Chem Phys 1998, 108, 5469.
10. Sen, K. D.,;, Panos, C. P.,;, Chatzisavvas, K. C.,;, Moustakidis, C. C., Phys Lett A 2007, 364, 286.
11. Janssens, S.,;, Borgoo, A.,;, van Alsenoy, C.,;, Geerlings, P., J Phys Chem A 2008, 112, 10560.
12. Nalewajski, R., Chem Phys Lett 2003, 372, 28.
13. Angulo, J. C.,;, Antolín, J., J Chem Phys 2008, 128, 164109.
14. Kullback, S.,;, Leibler, A., Ann Math Statist 1951, 22, 79.
15. Lin, J., IEEE Trans Inform Theory 1991, 37, 145.
16. Taneja, I. J., In Advances in Electronics and Electron Physics, Hawkes, P. W., Ed.; Academic Press: New York, 1989; p 327.
17. Taneja, I. J.,;, Kumar, P., Inf Sci Inf Comput Sci 2004, 166, 105.
18. Bernaola-Galván, P.,;, Grosse, I.,;, Carpena, P.,;, Oliver, J. L.,;, Román-Roldán, R.,;, Stanley, H. E., Phys Rev Lett 2000, 85, 1342.
19. Huang, X.,;, Li, S. Z.,;, Wang, Y., IEEE Computer Society Conference on Computer Vision and Pattern Recognition (CVPR-05), Vol. 2; IEEE Computer Society: San Diego, California, 2005; p 144.
20. Pavoine, S.,;, Ollier, S.,;, Pontier, D., Theor Popul Biol 2005, 67, 231.
21. Duda, R. O.,;, Hart, P. E.,;, Stork, D.G., Pattern Classification; John Wiley and Sons: New York, 2001.
22. Chung, S. Y.,;, Subbiah, S., Structure 1996, 4, 1123.
23. Suzuki, K.,;, Yamada, H.,;, Hasimoto, S., Pattern Recognit Lett 2007, 28, 1104.
24. Resnik, P., J Artif Intell Res 1999, 11, 95.
25. Majtey, A. P.,;, Lamberti, P. W.,;, Martin, M. T.,;, Plastino, A., Eur Phys J D 2005, 32, 413.
26. Carbó-Dorca, R.,;, Amat, L.,;, Besalu, E.,;, Girones, X.,;, Robert, D., J Mol Struct (Theochem) 2000, 504, 181.
27. Majtey, A. P.,;, Borrás, A.,;, Casas, M.,;, Lamberti, P. W.,;, Plastino, A., Int J Quantum Inf 2008, 6, 715.
28. Carbó-Dorca, R.,;, Girones, X.,;, Mezey, P. G., Eds. Fundamentals of Molecular Similarity; Kluwer Academic/Plenum Press: New York, 2001.
29. Parr, R. G.,;, Yang, W., Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
30. Carbó-Dorca, R.,;, Arnau, J.,;, Leyda, L., Int J Quantum Chem 1980, 17, 1185.
31. Solá, M.,;, Mestres, J.,;, Oliva, J. M.,;, Durán, M.,;, Carbó-Dorca, R., Int J Quantum Chem 1996, 58, 361.
32. Borgoo, A.,;, Godefroid, M.,;, Sen, K. D.,;, de Proft, F.,;, Geerlings, P., Chem Phys Lett 2004, 399, 363.
33. Angulo, J. C.,;, Antolín, J., J Chem Phys 2007, 126, 044106.
34. Sagar, R. P.,;, Guevara, N. L., J Mol Struct 2008, 857, 72.
35. Antolín, J.,;, Angulo, J. C.,;, López-Rosa, S., J Chem Phys 2009, 130, 074110.
36. Antolín, J.,;, Cuchí, J. C.,;, Angulo, J. C., J Phys B 1999, 32, 577.
37. Do, M. N.,;, Vetterli, M., IEEE Trans Image Proc 2002, 11, 146.
38. Wong, A. K. C.,;, You, M., IEEE Trans Pattern Anal Machine Intell 1985, 7, 599.
39. Rao, C. R.,;, Nayak, T., IEEE Trans Inf Theory 1985, 31, 589.
40. Fuglede, B.,;, Topsoe, F., Proceedings on the International Symposium on Information Theory: Chicago, 2004; p 31.
41. Grosse, I.,;, Bernaola-Galván, P.,;, Carpena, P.,;, Román-Roldán, R.,;, Oliver, J. L.,;, Stanley, H. E., Phys Rev E 2002, 65, 041905.
42. Burbea, J.,;, Rao, C. R., IEEE Trans Inf Theory 1982, 28, 489.
43. Csiszár, I., Stud Sci Math Hung 1967, 2, 299.
44. Lamberti, P. W.,;, Majtey, A. P.,;, Borrás, A.,;, Casas, M.,;, Plastino, A., Phys Rev A 2008, 77, 052311.
45. Angulo, J. C.,;, Antolín, J.,;, López-Rosa, S.,;, Esquivel, R. O., Physica A 2010, 389, 899.
46. López-Rosa, S.,;, Antolín, J.,;, Angulo, J. C.,;, Esquivel, R. O., Phys Rev A 2009, 80, 012505.
47. Angulo, J. C.,;, López-Rosa, S.,;, Antolín, J., Int J Quantum Chem 2010, 110, 1738.
48. Romera, E.,;, Sánchez-Moreno, P.,;, Dehesa, J. S., Chem Phys Lett 2005, 414, 468.
49. Nagy, A., Chem Phys Lett 2006, 425, 157.
50. Nagy, A.,;, Sen, K. D., Phys Lett A 2006, 360, 291.
51. Liu, S., J Chem Phys 2007, 126, 191107.
52. Sen, K. D.,;, Antolín, J.,;, Angulo, J. C., Phys Rev A 2007, 76, 032502.
53. Koga, T.,;, Kanayama, K.,;, Watanabe, S.,;, Thakkar, A. J., Int J Quantum Chem 1999, 71, 491.
54. Koga, T.,;, Kanayama, K.,;, Watanabe, S.,;, Imai, T.,;, Thakkar, A. J., Theor Chem Acc 2000, 104, 411.
55. Rényi, A., Proceedings 4th Berkeley Symposium on Mathematics, Statics and Probability; Vol. 1; University of California Press: Berkeley, California, 1961; p 547.
56. Hamza, A. B.,;, Krim, H., Lect Notes Comput Sci 2003, 2683, 147.
57. He, Y.,;, Hamza, A.,;, Krim, H., IEEE Trans Signal Proc 2003, 51, 1211.
58. Karakos, D.,;, Khudanpur, S.,;, Eisner, J.,;, Priebe, C., In Proceedings of IEEE International Conference on Acoustics, Speech and Signal Processing, Vol. II; Baltimore, MD, 2007, p 509.