Abstract:
This work describes the partitioning of the electronic energy in systems in which the atoms in molecules theory predicts the existence of non-nuclear attractors. The procedure is based on our previous proposals within studies of topological population analysis [D.R. Alcoba, L. Lain, A. Torre, R.C. Bochicchio, Chem. Phys. Lett. 407 (2005) 379]. Numerical determinations in the acetylene and dilithium molecules are reported and compared with those arising from other approaches. © 2006 Elsevier B.V. All rights reserved.
Registro:
Documento: |
Artículo
|
Título: | Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions |
Autor: | Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C. |
Filiación: | Department of Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina Department of Química Física, Facultad de Ciencias. Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
|
Palabras clave: | Acetylene; Decomposition; Electron energy levels; Numerical analysis; Topology; Dilithium molecules; Electronic energy; Energy decompositions; Topological population; Molecular dynamics |
Año: | 2006
|
Volumen: | 426
|
Número: | 4-6
|
Página de inicio: | 426
|
Página de fin: | 430
|
DOI: |
http://dx.doi.org/10.1016/j.cplett.2006.05.065 |
Título revista: | Chemical Physics Letters
|
Título revista abreviado: | Chem. Phys. Lett.
|
ISSN: | 00092614
|
CODEN: | CHPLB
|
Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v426_n4-6_p426_Alcoba |
Referencias:
- Mayer, I., (2000) Chem. Phys. Lett., 332, p. 381
- Popelier, P.L.A., Kosov, D.S., (2001) J. Chem. Phys., 114, p. 6539
- Salvador, P., Duran, M., Mayer, I., (2001) J. Chem. Phys., 115, p. 1153
- Mayer, I., (2003) Chem. Phys. Lett., 382, p. 265
- Salvador, P., Mayer, I., (2004) J. Chem. Phys., 120, p. 5046
- Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2005) J. Chem. Phys., 122, p. 074102
- Vyboishchikov, S.F., Salvador, P., Duran, M., (2005) J. Chem. Phys., 122, p. 244110
- Mayer, I., Hamza, A., (2005) Int. J. Quantum Chem., 103, p. 798
- Bader, R.F.W., (1994) Atoms in Molecules: A Quantum Theory, , Claredon Press, Oxford and references therein
- Glaser, R., Waldron, R.F., Wiberg, K.B., (1990) J. Phys. Chem., 94, p. 7357
- Martín, A., Blanco, M.A., Costales, A., Mori, P., Luaña, V., (1999) Phys. Rev. Lett., 83, p. 1930
- Mayer, I., Salvador, P., (2004) Chem. Phys. Lett., 383, p. 368
- Fradera, X., Austen, M.A., Bader, R.F.W., (1999) J. Phys. Chem. A, 103, p. 304
- Angyan, J.G., Rosta, E., Surjan, P.R., (1999) Chem. Phys. Lett., 299, p. 1
- Torre, A., Lain, L., Bochicchio, R., (2003) J. Phys. Chem. A, 107, p. 127
- Lain, L., Torre, A., Bochicchio, R., (2004) J. Phys. Chem. A, 108, p. 4132
- Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) Chem. Phys. Lett., 407, p. 379
- Sierraalta, A., Frenking, G., (1997) Theor. Chim. Acta, 95, p. 1
- Schmidtt, M.W., Baldridge, K.K., Boate, J.A., (1993) J. Comput. Chem., 14, p. 1347
- Frisch, M.J., (2004) Gaussian 03, Revision C.02;, , Gaussian, Inc., Wallingford, CT
- Biegler-König, F.W., Bader, R.F.W., Tang, T.H., (1982) J. Comput. Chem., 3, p. 317
- Becke, A.D., (1988) J. Chem. Phys., 88, p. 2547
- Karafiloglou, P., Surpateanu, G., (2004) Int. J. Quantum Chem., 98, p. 456
- Mulliken, R.S., (1955) J. Chem. Phys., 23, p. 1833
- Szabo, A., Ostlund, N.S., (1989) Modern Quantum Chemistry, , McGraw-Hill, New York
- Hirshfeld, F.L., (1977) Theor. Chim. Acta, 44, p. 129
- Davidson, E.R., Chakravorty, S., (1992) Theor. Chim. Acta, 83, p. 319
- Clark, A.E., Davidson, E.R., (2003) Int. J. Quantum Chem., 93, p. 384
Citas:
---------- APA ----------
Alcoba, D.R., Lain, L., Torre, A. & Bochicchio, R.C.
(2006)
. Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions. Chemical Physics Letters, 426(4-6), 426-430.
http://dx.doi.org/10.1016/j.cplett.2006.05.065---------- CHICAGO ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
"Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions"
. Chemical Physics Letters 426, no. 4-6
(2006) : 426-430.
http://dx.doi.org/10.1016/j.cplett.2006.05.065---------- MLA ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
"Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions"
. Chemical Physics Letters, vol. 426, no. 4-6, 2006, pp. 426-430.
http://dx.doi.org/10.1016/j.cplett.2006.05.065---------- VANCOUVER ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions. Chem. Phys. Lett. 2006;426(4-6):426-430.
http://dx.doi.org/10.1016/j.cplett.2006.05.065