Nonlinear population analysis from geminal expansion of pair densities
The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still...
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| Formato: | Capítulo de libro |
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1995
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| LEADER | 04943caa a22006137a 4500 | ||
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| 001 | PAPER-12503 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241016085925.0 | ||
| 008 | 190411s1995 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0001779034 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Ponec, R. | |
| 245 | 1 | 0 | |a Nonlinear population analysis from geminal expansion of pair densities |
| 260 | |c 1995 | ||
| 270 | 1 | 0 | |m Ponec, R.; Institute of Chemical Process Fundamentals, Academy of Sciences of Czech Republic, Suchdol 2, Prague, 165 02, Czech Republic |
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| 504 | |a Wiberg, K.B., (1968) Tetrahedron, 24, p. 1083 | ||
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| 504 | |a Bochicchio, R., (1991) J. Mol. Struct. (Theochem), 228, p. 209 | ||
| 504 | |a Ponec, R., Strnad, M., Population analysis of pair densities: A link between quantum chemical and classical picture of chemical structure (1994) International Journal of Quantum Chemistry, 50, p. 43 | ||
| 504 | |a Ponec, R., Electron Pairing and Chemical Bonds (1994) Collection of Czechoslovak Chemical Communications, 59, p. 505 | ||
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| 504 | |a Löwdin, P.‐O., (1955) Phys. Rev., 97, p. 1474 | ||
| 504 | |a McWeeny, R., Sutcliffe, T.B., (1969) Methods of Molecular Quantum Mechanics, , Academic Press, London, Chap. 4 | ||
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| 504 | |a Bobrowicz, F.W., Goddard, W.A., III, (1977) Methods in Electronic Structure Theory, , H. F. Schaefer III, Plenum Press, New York, Chap. 4 | ||
| 504 | |a Cooper, D.L., Ponec, R., Thorsteinsson, T., Raos, G., ; Dewar, M.J.S., Thiel, W., (1977) J. Am. Chem. Soc., 99, p. 4899 | ||
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| 504 | |a Sironi, M., Raimondi, M., Cooper, D.L., Gerratt, J., (1991) J. Phys. Chem., 95, p. 10617 | ||
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still conserving the statistical nature of the original formalism. The new approach is applied to the analysis of pair densities derived from semiempirical MNDO calculations. The resulting values of pair populations of several simple molecules are discussed. © 1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc. |l eng | |
| 593 | |a Institute of Chemical Process Fundamentals, Academy of Sciences of Czech Republic, Suchdol 2, Prague, 165 02, Czech Republic | ||
| 593 | |a Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina | ||
| 700 | 1 | |a Bochicchio, Roberto Carlos | |
| 773 | 0 | |d 1995 |g v. 54 |h pp. 99-105 |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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