Determination of energies and electronic densities of functional groups according to partitionings in the physical space

Journal of Physical Chemistry A

Volumn 112, Issue 40, 2008, Pages 10023-10028

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

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

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

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; MOLECULAR ELECTRONICS; ORGANIC COMPOUNDS;

ATOMIC DOMAINS; ATOMIC GROUPS; CONSISTENT; DENSITY MATRIXES; ELECTRONIC DENSITIES; ELECTRONIC ENERGIES; EXTENDING; FIRST-ORDER; MATHEMATICAL FRAMEWORKS; MOLECULAR FRAGMENTS; NUMERICAL DETERMINATIONS; PHYSICAL SPACES;

FUNCTIONAL GROUPS;

EID: 54849413486     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804225x     Document Type: Article

References (38)

1. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
2. Politzer, P.; Parr, R. G. J. Chem. Phys. 1974, 61, 4258.
3. Hirshfeld, H. L. Theor. Chim. Acta 1977, 44, 129.
4. Li, L.; Parr, R. G. J. Chem. Phys. 1896, 84, 1704.
5. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
6. Cioslowski, J. Phys. Rev. Lett. 1989, 62, 1469.
7. Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397.
8. Fradera, X.; Austen, M. A.; Bader, R. F. W. J. Phys. Chem. A 1999, 103, 304.
9. Angyan, J. G.; Rosta, E.; Surjan, P. R. Chem. Phys. Lett. 1999, 299, 1.
10. Karafiloglou, P. J. Phys. Chem. A 2001, 105, 4524.
11. Clark, A. E.; Davidson, E. R. J. Chem. Phys. 2001, 115, 7382.
12. Davidson, E. R.; Clark, A. E. Mol. Phys. 2002, 100, 373.
13. Mayer, I. Chem. Phys. Lett. 2003, 382, 265.
14. Torre, A.; Lain, L.; Bochicchio, R. J. Phys. Chem. A 2003, 107, 127.
15. Salvador, P.; Mayer, I. J. Chem. Phys. 2004, 120, 5046.
16. Lain, L.; Torre, A.; Bochicchio, R. J. Phys. Chem. A 2004, 108, 4132.
17. Alcoba, D. R.; Torre, A.; Lain, L.; Bochicchio, R. C. J. Chem. Phys. 2005, 122, 074102.
18. Mandado, M.; Van Alsenoy, C.; Geerlings, P.; De Proft, F.; Mosquera, R. A. ChemPhysChem 2006, 7, 1294.
19. Alcoba, D. R.; Lain, L.; Torre, A.; Bochicchio, R. C. J. Chem. Phys. 2005, 123, 144113.
20. Alcoba, D. R.; Bochicchio, R. C.; Torre, A.; Lain, L. J. Phys. Chem. A 2006, 110, 9254.
21. Alcoba, D. R.; Torre, A.; Lain, L.; Bochicchio, R. C. J. Chem. Phys. 2007, 127, 104110.
22. Alcoba, D. R.; Lain, L.; Torre, A.; Bochicchio, R. C. Chem. Phys. Lett. 2006, 426, 426.
23. Bader, R. F. W., Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, U.K, 1994; see also references therein.
24. Alcoba, D. R.; Torre, A.; Bochicchio, R. C.; Lain, L. Theor. Chem. Acc. 2007, 118, 827.
25. Ayers, P. W. J. Chem. Phys. 2000, 113, 10886.
26. Bader, R. F. W.; Bayles, D. J. Phys. Chem. A 2000, 104, 5579.
27. Popelier, P. L. A.; Aicken, F. M. J. Am. Chem. Soc. 2003, 125, 1284.
28. Gidofalvi, G.; Mazziotti, D. A. J. Chem. Phys. 2005, 122, 094107.
29. Alcoba, D. R.; Bochicchio, R. C.; Massacessi, G. E.; Lain, L.; Torre, A. Phys. Rev. A 2007, 75, 012509.
30. Lain, L.; Torre, A.; Bochicchio, R. J. Chem. Phys. 2002, 117, 5497.
31. Alcoba, D. R.; Bochicchio, R. C.; Lain, L.; Torre A. Frontiers in Quantum Systems in Chemistry and Physics; Wilson, S., Grout, P. J., Maruani, J., Delgado-Barrio, G., Piecuch, P., Eds.; Progress in Theoretical Chemistry and Physics Vol. 18; Springer: Dordrecht, The Netherlands, 2008.
32. Golub G. H.; van Loan, C. F. Matrix Computations, 3rd ed.; Johns Hopkins University Press: Baltimore, MD, 1996.
33. Zang, Q. J.; Su, Z. M.; Lu, W. C.; Wang, C. Z.; Ho, K. M. J. Phys. Chem. A 2006, 110, 8151.
34. Cioslowski, J. J. Math. Chem. 1991, 8, 169.
35. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
37. Biegler-König, F. W.; Bader, R. F. W.; Tang, T. H. J. Comput. Chem. 1982, 3, 317.
38. Reduced-Density-Matrix Mechanics with Applications to Many-Electron Atoms and Molecules; Mazziotti, D. A., Ed.; Adv. Chem. Phys. Vol. 134; Wiley: New York, 2007.