Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
This work carries out the study of the Laplacian field function of the electron density L(r) = -∇ 2 ρ(r) splitted in two contributions ρ(r) = ρ (p) (r) + ρ (u) (r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentr...
Guardado en:
| Autor principal: | |
|---|---|
| Otros Autores: | , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
2007
|
| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 06817caa a22007457a 4500 | ||
|---|---|---|---|
| 001 | PAPER-6626 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241016083729.0 | ||
| 008 | 190411s2007 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-34248364420 | |
| 030 | |a JPCAF | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Lobayan, R.M. | |
| 245 | 1 | 0 | |a Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions |
| 260 | |c 2007 | ||
| 270 | 1 | 0 | |m Bochicchio, R.C.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428, Buenos Aires, Argentina; email: rboc@df.uba.ar |
| 504 | |a McWeeny, R. Methods of Molecular Quantum Mechanics; Academic: London, 1969; see also references therein; Davidson, E. R. Reduced Density Matrices in Quantum Chemistry; Academic: New York, 1976; see also references therein; Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure; Macmillan Publishing Co.: New York, 1982; Mulliken, M.S., (1955) J. Chem. Phys, 23, p. 1833 | ||
| 504 | |a Robby, K., (1974) Mol. Phys, 27, p. 81 | ||
| 504 | |a Wiberg, K., (1968) Tetrahedron, 24, p. 1083 | ||
| 504 | |a Bochicchio, R.C., (1991) THEOCHEM, 228, p. 209 | ||
| 504 | |a Salvador, P., Mayer, I., (2004) J. Chem. Phys, 120, p. 5046 | ||
| 504 | |a Hirshfeld, F.L., (1977) Theor. Chim. Acta, 44, p. 129 | ||
| 504 | |a Davidson, E.R., Chakravorty, S., (1992) Theor. Chim. Acta, 44, p. 129 | ||
| 504 | |a Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2005) J. Chem. Phys, 122, p. 74102 | ||
| 504 | |a Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C., (2005) J. Phys. Chem. A, 109, p. 6587 | ||
| 504 | |a Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, U.K., 1994; see also references therein; Popelier, P.L.A., (1999) Atoms in Molecules: An Introduction, , Pearson Education: London | ||
| 504 | |a Torre, A., Lain, L., Bochicchio, R.C., (2003) J. Phys. Chem. A, 107, p. 127 | ||
| 504 | |a Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem. Phys. Lett, 374, p. 576 | ||
| 504 | |a Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem. Phys. Lett, 375, p. 45 | ||
| 504 | |a Bader, R.F.W., (2006) Chem.-Eur. J, 12, p. 7769 | ||
| 504 | |a Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A., (2005) J. Chem. Phys, 123, p. 144116 | ||
| 504 | |a Takatsuka, K., (1978) Theor. Chim. Acta, 48, p. 175 | ||
| 504 | |a Takatsuka, K.; T. Fueno, T. J. Chem. Phys. 1978, 69, 661; Bochicchio, R.C., (1998) THEOCHEM, 429, p. 229 | ||
| 504 | |a Staroverov, V.N., Davidson, E.R., (2000) Chem. Phys. Lett, 330, p. 161 | ||
| 504 | |a Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2001) Chem. Phys. Lett, 346, p. 283 | ||
| 504 | |a Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2006) Chem. Phys. Lett, 429, p. 286 | ||
| 504 | |a Coleman, A.J., Yukalov, V.I., Reduced Density Matrices: Coulson's Challange (2000) Lecture Notes in Chemistry, 72. , Springer: Berlin | ||
| 504 | |a Popelier, P.L.A., (2000) Coord. Chem. Rev, 197, p. 169 | ||
| 504 | |a Guillespie, R.J., Popelier, P.L.A., (2001) Chemical Bonding and Geometry, , Oxford University Publishers: New York | ||
| 504 | |a 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, Kiene, M, Li X, Knox, J. E, Hratchian, H. P, Cross, J. B, 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. P; Biegler-Köning, F.W., Bader, R.F.W., Tang, T.H., (1982) J. Comput. Chem, 13, p. 317 | ||
| 504 | |a Medrano, J.A., Reale, H.F., (1985) THEOCHEM, 121, p. 259 | ||
| 504 | |a Wade, K., (1971) Electron Deficient Compounds. Studies in Modern Chemistry, , Nelson and Sons, Ltd | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a This work carries out the study of the Laplacian field function of the electron density L(r) = -∇ 2 ρ(r) splitted in two contributions ρ(r) = ρ (p) (r) + ρ (u) (r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇ 2 ρ (u) (r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society. |l eng | |
| 593 | |a Facultad de Ingeniería, Universidad de la Cuenca Del Plata, Lavalle 50, 3400 Corrientes, Argentina | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428, Buenos Aires, Argentina | ||
| 593 | |a Departamento de Química Física, Facultad de Ciencias, Universidad Del País Vasco, Apdo, 644, E-48080 Bilbao, Spain | ||
| 690 | 1 | 0 | |a CHEMICAL BONDS |
| 690 | 1 | 0 | |a ELECTRIC FIELD EFFECTS |
| 690 | 1 | 0 | |a ELECTRONS |
| 690 | 1 | 0 | |a FUNCTION EVALUATION |
| 690 | 1 | 0 | |a ELECTRON DENSITY FIELDS |
| 690 | 1 | 0 | |a LAPLACIAN FIELD |
| 690 | 1 | 0 | |a CARRIER CONCENTRATION |
| 700 | 1 | |a Bochicchio, Roberto Carlos | |
| 700 | 1 | |a Lain, L. | |
| 700 | 1 | |a Torre, A. | |
| 773 | 0 | |d 2007 |g v. 111 |h pp. 3166-3172 |k n. 16 |p J Phys Chem A |x 10895639 |t Journal of Physical Chemistry A | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-34248364420&doi=10.1021%2fjp0681101&partnerID=40&md5=cdaefef25222ea027b51ba1fc512f67f |x registro |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1021/jp0681101 |x doi |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_10895639_v111_n16_p3166_Lobayan |x handle |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v111_n16_p3166_Lobayan |x registro |y Registro en la Biblioteca Digital |
| 961 | |a paper_10895639_v111_n16_p3166_Lobayan |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||
| 963 | |a VARI | ||