Atomic valence in molecular systems

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Atomic valence in molecular systems is described as a partitioning of the hole distribution, the complementary part of the particle distribution. In this scheme, valence splits into three contributions, related to electron spin density, nonuniform occupancy of orbitals (nonpairing terms) and exchang...

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Autor principal: Bochicchio, Roberto Carlos
Otros Autores: Lain, L., Torre, A.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2003
Acceso en línea:Registro en Scopus
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Aporte de:Registro referencial: Solicitar el recurso aquí
Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Bochicchio, Roberto Carlos 
245 1 0 |a Atomic valence in molecular systems 
260 |c 2003 
270 1 0 |m Bochicchio, R.C.; Departamento de Física, Facultad Ciencias Exactas Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina; email: rboc@df.uba.ar 
504 |a Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , New York: Academic and references cited therein 
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504 |a Kuznetsov, V.I., (1980) Theory of Valence in Progress, , (Ed.), Moscow: Mir Publishers and references cited therein 
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504 |a Mayer, I., (1986) Int. J. Quant. Chem., 29, p. 73 
504 |a Mayer, I., (1986) Int. J. Quant. Chem., 29, p. 477 
504 |a Bochicchio, R.C., (1991) J. Mol. Struct. (Theochem), 228, p. 227 
504 |a Angyan, J.G., Rosta, E., Surjan, P.R., (1999) Chem. Phys. Lett., 299, p. 1 
504 |a Musher, J.I., (1969) Angew. Chem. Int., 8, p. 54 
504 |a Surjan, P.R., (1989) Second Quantized Approach to Quantum Chemistry, , Berlin: Springer 
504 |a Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2001) Chem. Phys. Lett., 346, p. 283 
504 |a Torre, A., Lain, L., Bochicchio, R.C., (2003) J. Phys. Chem. A, 107, p. 127 
504 |a Paldus, J., Eyring, H., Henderson, D.J., (1976) Theoretical Chemistry: Advances and Perspectives, p. 131. , (Eds.), New York: Academic 
504 |a Takatsuka, K., Fueno, T., Yamaguchi, K., (1978) Theor. Chim. Acta., 48, p. 175 
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504 |a Staroverov, V.N., Davidson, E.R., (2001) Chem. Phys. Lett., 340, p. 142. , and references cited therein 
504 |a Bochicchio, R.C., (1998) J. Mol. Struct. (Theochem), 429, p. 229 
504 |a Bader, R.F.W., (1994) Atoms in Molecules. A Quantum Theory, , Oxford: Clarendon Press and references cited therein 
504 |a Bochicchio, R.C., Lain, L., Torre, A., Ponec, R., (2000) J. Math. Chem., 28, p. 83 
504 |a Torre, A., Lain, L., Bochicchio, R.C., Ponec, R., (2002) J. Math. Chem., 32, p. 241 
504 |a Lain, L., Torre, A., Bochicchio, R.C., (2002) J. Chem. Phys., 117, p. 5497 
504 |a Frisch, M.J., (1995) Gaussian 94, , Pittsburgh, PA: Gaussian Inc Revision D.4 
504 |a Biegler-Köning, F.W., Bader, R.F.W., Tang, T.H., (1982) J. Comp. Chem., 3, p. 317 
504 |a Ponec, R., Roithová, J., Girones, X., Lain, L., Torre, A., Bochicchio, R.C., (2002) J. Phys. Chem. A, 6, p. 1019 
504 |a Mayer, I., Surjan, P.R., (1984) Acta Chim. Hung., 117, p. 85 
504 |a Bochicchio, R.C., Lain, L., Torre, A., submitted; Clark, A.E., Davidson, E.R., (2001) J. Chem. Phys., 115, p. 7382 
504 |a Davidson, E.R., Clark, A.E., (2002) Mol. Phys., 100, p. 373 
504 |a Davidson, E.R., Clark, A.E., (2002) J. Phys. Chem. A, 106, p. 7456 
504 |a Clark, A.E., Davidson, E.R., (2003) Int. J. Quant. Chem., 93, p. 384 
504 |a Bochicchio, R.C., Lain, L., Torre, A., in preparation 
506 |2 openaire  |e Política editorial 
520 3 |a Atomic valence in molecular systems is described as a partitioning of the hole distribution, the complementary part of the particle distribution. In this scheme, valence splits into three contributions, related to electron spin density, nonuniform occupancy of orbitals (nonpairing terms) and exchange density (pairing terms), respectively, and whose importance depends on the nature of the state of the system. Calculations carried out for correlated CI and Hartree-Fock state functions in both Mulliken and topological AIM type partitionings as well as theoretical results show the suitability of this formulation for describing valence concepts. © 2003 Elsevier Science B.V. All rights reserved.  |l eng 
536 |a Detalles de la financiación: Universidad de Buenos Aires, X-119 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, PIP No. 02151/01 
536 |a Detalles de la financiación: R.C.B. acknowledges grants in aid from the University of Buenos Aires (project No. X-119) and Consejo Nacional de Investigaciones Cientı́ficas y Técnicas, República Argentina (PIP No. 02151/01). L.L. and A.T. thank DGI (Spain) and the Universidad del Pais Vasco for their support with the projects No. BQU 2000-0216 and 00039.310-EB 7730/2000, respectively. Appendix A 
593 |a Departamento de Física, Faculdad Ciencias Exactas Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina 
593 |a Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del País Vasco, Apdo 644, E-48080 Bilbao, Spain 
700 1 |a Lain, L. 
700 1 |a Torre, A. 
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