Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between t...
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| Lenguaje: | Inglés |
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John Wiley and Sons Inc.
2000
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| 100 | 1 | |a Ponec, R. | |
| 245 | 1 | 0 | |a Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach |
| 260 | |b John Wiley and Sons Inc. |c 2000 | ||
| 270 | 1 | 0 | |m Ponec, R.; Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czech Republic |
| 504 | |a Longuet-Higgins, H.C., (1949) J Chim Phys, 46, p. 275 | ||
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| 504 | |a Wade, K., (1971) Electron Deficient Compounds, Studies in Modern Chemistry, , Nelson: London | ||
| 504 | |a Ponec, R., Bochicchio, R., (1995) Int J Quant Chem, 54, p. 99 | ||
| 504 | |a Ponec, R., Uhlik, F., (1996) Croat Chem Acta, 69, p. 941 | ||
| 504 | |a Ponec, R., Mayer, I., (1997) J Phys Chem A, 101, p. 7138 | ||
| 504 | |a Bochicchio, R., Ponec, R., Lain, L., Torre, A., (1998) Phys Chem A, 102, p. 7176 | ||
| 504 | |a Sannigrahi, A.B., Nandi, P.K., Behera, L., Kar, T., (1992) Theochem, 276, p. 259 | ||
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| 504 | |a Giambiagi, M., Giambiagi, M.S., Mundin, K.C., (1990) Struct Chem, 1, p. 123 | ||
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| 504 | |a Giambiagi, M., Giambiagi, M.S., Grempel, D.R., Heymann, C.D., (1975) J Chim Phys, 72, p. 15 | ||
| 504 | |a Ponec, R., Jug, K., (1996) J Quant Chem, 60, p. 75 | ||
| 504 | |a Bochicchio, R., Ponec, R., Uhlik, F., (1997) Inorg Chem, 36, p. 5363 | ||
| 504 | |a Kar, T., Scheiner, S., (1996) Theochem, 370, p. 45 | ||
| 504 | |a Kar, T., (1993) Theochem, 283, p. 313 | ||
| 504 | |a Schmidt, M.W., Boatz, J.A., Baldridge, K.K., Koseki, S., Elbert, M.S., Lam, B., (1997) QCPE Bull, 7, p. 115 | ||
| 504 | |a Kar, T., Marcos, E.S., (1992) Chem Phys Lett, 192, p. 14 | ||
| 504 | |a Mayer, I., (1989) Theochem, 186, p. 43 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between the results arising for doublet and triplet states of selected open-shell system from suitable analytical models with those obtained from the self-consistent field unrestricted Hartree-Fock (SCF UHF) calculated values is very satisfactory. In addition to detection of the eventual presence of multicenter bonding in open-shell systems, this approach provides us also with an insight into the nature of 3-center bonding in open-shell systems. © 2000 John Wiley & Sons, Inc. |l eng | |
| 593 | |a Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czech Republic | ||
| 593 | |a Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo. 644, E-48080 Bilbao, Spain | ||
| 593 | |a Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a MULTICENTER BONDING |
| 690 | 1 | 0 | |a OPEN-SHELL SYSTEMS |
| 690 | 1 | 0 | |a POPULATION ANALYSIS |
| 700 | 1 | |a Torre, A. | |
| 700 | 1 | |a Lain, L. | |
| 700 | 1 | |a Bochicchio, Roberto Carlos | |
| 773 | 0 | |d John Wiley and Sons Inc., 2000 |g v. 77 |h pp. 710-715 |k n. 4 |p Int J Quantum Chem |x 00207608 |w (AR-BaUEN)CENRE-16 |t International Journal of Quantum Chemistry | |
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