Nonlinear pair population analysis: The study of basis-set dependence
The nonlinear pair population analysis recently introduced as a new means of visualization of bonding in molecules with complex bonding patterns was tested for the assumed sensitivity of calculated populations to the quality of the basis set The testing was performed on a series of several simple mo...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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John Wiley and Sons Inc.
1999
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| 003 | AR-BaUEN | ||
| 005 | 20241016085155.0 | ||
| 008 | 190411s1999 xx ||||fo|||| 00| 0 eng|d | ||
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| 100 | 1 | |a Ponec, R. | |
| 245 | 1 | 0 | |a Nonlinear pair population analysis: The study of basis-set dependence |
| 260 | |b John Wiley and Sons Inc. |c 1999 | ||
| 270 | 1 | 0 | |m Ponec, R.; Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Suchdol, Rozvojova 135, Prague 6, 165 02, Czech Republic |
| 504 | |a Ponec, R., Bochicchio, R.C., (1995) Int J Quantum Chan, 54, p. 99 | ||
| 504 | |a Lewis, G.N., (1916) J Am Chem Soc, 38, p. 762 | ||
| 504 | |a Ponec, R., Jug, K., (1996) Int J Quantum Chem, 60, p. 75 | ||
| 504 | |a Mulliken, R.S., (1954) J Chem Phys, 23, p. 1833 | ||
| 504 | |a Ponec, R., Uhlik, F., Cooper, D.L., (1995) Croat Chem Acta, 68, p. 149 | ||
| 504 | |a Ponec, R., Strnad, M., (1994) Int J Quantum Chem, 50, p. 43 | ||
| 504 | |a Bochicchio, R.C., (1990) Theochem, 210, p. 93 | ||
| 504 | |a Ruedenbeg, K., (1962) Rev Mod Phys Rev Mod Phys, 34, p. 326 | ||
| 504 | |a Karafiloglou, P., (1990) Chem Phys, 140, p. 373 | ||
| 504 | |a Ponec, R., (1997) J Mol Struct (Theochem), 391, p. 159 | ||
| 504 | |a Bochicchio, R.C., Ponec, R., Uhlik, F., (1997) Inorg Chem, 36, p. 5363 | ||
| 504 | |a Wade, K., (1971) Electron Deficient Compounds. Studies in Modern Chemistry, , T. Nelson: London | ||
| 504 | |a Lipscomb, W.N., (1975) Boron Hydride Chemistry, , Muetterties, E. L., Ed.; Academic: New York | ||
| 504 | |a Schmidt, M.W., Boatz, J.A., Baldridge, K.K., Koseki, S., Gordon, M.S., Elbert, S., Lam, B., (1987) QCPE Bull, 7, p. 115 | ||
| 504 | |a Szabo, N.S., (1982) Ostlund: Modern Quantum Chemistry. Introduction to Advanced Electronic Structure, , Macmillan: New York | ||
| 504 | |a Hehre, W.J., Stewart, R.F., Pople, J.A., (1969) J Chem Phys, 51, p. 2657 | ||
| 504 | |a Hariharan, P.C., Pople, J.A., (1973) Theor Chim Acta, 28, p. 213 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The nonlinear pair population analysis recently introduced as a new means of visualization of bonding in molecules with complex bonding patterns was tested for the assumed sensitivity of calculated populations to the quality of the basis set The testing was performed on a series of several simple molecules ranging from systems well represented by the classical Lewis model of localized two-center two-electron (2c-2e) bonds to electron-deficient boranes containing three-center bonding. It has been shown that even if this basis-set sensitivity is slightly greater than for the closely related linear population analysis the dependence is not important enough to question the usefulness of this new approach for the analysis and visualization of bonding molecular systems. © 1999 John Wiley & Sons, Inc. |l eng | |
| 593 | |a Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Suchdol, Rozvojova 135, Prague 6, 165 02, Czech Republic | ||
| 593 | |a Departamento de Fisica, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina | ||
| 593 | |a Consejo Nac. Invest. Cie. Technicas, Argentina | ||
| 700 | 1 | |a Bochicchio, Roberto Carlos | |
| 773 | 0 | |d John Wiley and Sons Inc., 1999 |g v. 72 |h pp. 127-137 |k n. 2 |p Int J Quantum Chem |x 00207608 |w (AR-BaUEN)CENRE-16 |t International Journal of Quantum Chemistry | |
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