Spin populations for molecular systems
The statistical population analysis for the spin distribution of molecular systemsis developed in a similar way to that of particle population in molecules and crystalline solid state systems. The formalism of the number of particles obtained by means of thequantum statistical theory is applied to t...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1991
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 05112caa a22007217a 4500 | ||
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| 001 | PAPER-444 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241016090155.0 | ||
| 008 | 190411s1991 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0012145977 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Reale, H.F. | |
| 245 | 1 | 0 | |a Spin populations for molecular systems |
| 260 | |c 1991 | ||
| 504 | |a Armstrong, D.R., Perkins, P.G., Stewart, J., (1973) J. Chem. Soc. Dalton, p. 838 | ||
| 504 | |a Becker, P., (1985) Density Matrices and Density Functions (Proc. a John Coleman Symp.), , R Erdahl and V H Smith Jr (Dordrecht: Reidel | ||
| 504 | |a Bochicchio, R.C., (1991) J. Mol. Struct. (Theochem) | ||
| 504 | |a Bochicchio, R.C., (1991) J. Mol. Struct. (Theochem) | ||
| 504 | |a Bochicchio, R.C., Medrano, J.A., (1988) J. Mol. Struct. (Theochem), 169, p. 33 | ||
| 504 | |a Bochicchio, R.C., (1989) J. Mol. Struct. (Theochem), 201, p. 177 | ||
| 504 | |a Bochicchio, R.C., (1989) Anal. Asoc. Quím. Arg, 77, p. 499 | ||
| 504 | |a Bochicchio, R.C., Reale, H.F., Medrano, J.A., (1986) J. Mol. Struct. (Theochem), 135, p. 117 | ||
| 504 | |a Bochicchio, R.C., (1989) Phys. Rev. B, 40, p. 7186 | ||
| 504 | |a Coleman, A.J., (1963) Rev. Mod. Phys, 35, p. 668 | ||
| 504 | |a Coleman, A.J., (1978) Int. J. Quantum Chem, 13, p. 67 | ||
| 504 | |a Davidson, E.R., (1976) Density Matrices in Quantum Chemistry, , New York: Academic | ||
| 504 | |a Dewar, M., Storch, D.M., (1985) J. Am. Chem. Soc, 107, p. 3898 | ||
| 504 | |a Dewar, M., Zoebisch, E., Healy, E., Stewart, J., (1985) J. Am. Chem. Soc, 107, p. 3902 | ||
| 504 | |a Gerson, F., (1986) J. Mol. Struct, 141, p. 27 | ||
| 504 | |a Lindholmand, E., (1985) Density Matrices and Density Functionals (Proc. a John Coleman Symp.), , R Erdahl and V H Smith Jr (Dordrecht Reidel) | ||
| 504 | |a Löwdin, P.O., (1955) Rev. Mod. Phys, 97, p. 1474 | ||
| 504 | |a McWeeny, R., Sutcliffe, B.T., (1976) Methods of Molecular Quantum Mechanics, , New York: Academic | ||
| 504 | |a Medrano, J.A., Bochicchio, R.C., (1989) J. Mol. Struct. (Theochem), 200, p. 463 | ||
| 504 | |a Mulliken, R.S., (1955) J. Chem. Phys, p. 23 | ||
| 504 | |a Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , New York: McGraw-Hill Book Co | ||
| 504 | |a Sasaki, F., (1965) Phys. Rev, 138, p. 1338 | ||
| 504 | |a Tanaka, K., Shichiri, T., Yamabe, T., (1989) J. Mol. Struct. (Theochem), 57, p. 313 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The statistical population analysis for the spin distribution of molecular systemsis developed in a similar way to that of particle population in molecules and crystalline solid state systems. The formalism of the number of particles obtained by means of thequantum statistical theory is applied to this distribution and the corresponding statisticalunpaired number of particles arises. Then a partition for that population is proposed. Itis shown that this method is valid for any kind of wavefunction. Information theory isused in order to interpret the proportionality relation between the statistical number ofunpaired spin particles and the corresponding causal one. Also, the connection withMulliken's type of analysis of spin distributions is discussed. Numerical examples arepresented for UHF (or dods) wavefunctions in the ami semiempirical approach. Someof these examples help to justify using semiempirical methods for describing spin distributions in molecular systems because of their agreement with experimental data. © 1991 IOP Publishing Ltd. |l eng | |
| 593 | |a Departamento de Fisica, UniveTsidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina | ||
| 690 | 1 | 0 | |a CRYSTALLINE SOLIDS |
| 690 | 1 | 0 | |a MOLECULAR SYSTEMS |
| 690 | 1 | 0 | |a NUMERICAL EXAMPLE |
| 690 | 1 | 0 | |a PARTICLE POPULATION |
| 690 | 1 | 0 | |a POPULATION ANALYSIS |
| 690 | 1 | 0 | |a QUANTUM STATISTICAL THEORY |
| 690 | 1 | 0 | |a SEMI-EMPIRICAL APPROACH |
| 690 | 1 | 0 | |a SEMI-EMPIRICAL METHODS |
| 690 | 1 | 0 | |a SPIN DISTRIBUTION |
| 690 | 1 | 0 | |a SPIN POPULATION |
| 690 | 1 | 0 | |a STATISTICAL NUMBERS |
| 690 | 1 | 0 | |a INFORMATION THEORY |
| 690 | 1 | 0 | |a SPIN DYNAMICS |
| 690 | 1 | 0 | |a POPULATION STATISTICS |
| 700 | 1 | |a Bochicchio, Roberto Carlos | |
| 773 | 0 | |d 1991 |g v. 24 |h pp. 2937-2946 |k n. 13 |p J Phys B At Mol Opt Phys |x 09534075 |w (AR-BaUEN)CENRE-332 |t Journal of Physics B: Atomic, Molecular and Optical Physics | |
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