Abstract:
Nuclear spin-spin coupling constants are calculated with the self-consistent polarization propagator approximation method starting from a semi-empirical non-singlet unstable wavefunction. Effects on α and π transmitted components are separately analysed. Resultss show that this approximation is an adequate framework for the Fermi contact term when the corresponding HF state presents a non-singlet instability. © 1982.
Referencias:
- Scuseria, Contreras, (1981) Theoret. Chim. Acta, 59, p. 437
- Chambaud, Levy, Millie, (1978) Theoret. Chim. Acta, 48, p. 103
- Scuseria, Engelmann, Contreras, (1982) Theoret. Chim Acta, 61, p. 49
- Löwdin, (1969) Advances in quantum chemistry, 14, p. 283. , I. Prigogine, Academic Press, New York
- Löwdin, Discussion on The Hartree-Fock Approximation (1963) Reviews of Modern Physics, 35, p. 496
- Thomsen, Swanstrøm, Calculation of molecular one-electron properties using coupled Hartree-Fock methods (1973) Molecular Physics, 26, p. 735
- Linderberg, Öhrn, (1973) Propagators in quantum chemistry, , Academic Press, New York
- Rowe, (1968) Rev. Mod. Phys., 40, p. 153
- Czanak, Taylor, (1971) Advances in atomic and molecular physics, 7, p. 287. , D.R. Bates, I. Esterman, Academic Press, New York
- Jørgensen, Molecular and Atomic Applications of Time-Dependent Hartree-Fock Theory (1975) Annual Review of Physical Chemistry, 26, p. 359
- Oddershede, (1978) Advances in quantum chemistry, 11, p. 275. , P.-O. Löwdin, Academic Press, New York
- Linderberg, Jørgensen, Oddershede, Self-Consistent Polarization Propagator Approximation as a Modified Random Phase Method (1972) The Journal of Chemical Physics, 56, p. 6213
- Jørgensen, Oddershede, Self-Consistent Polarization Propagator Calculations in the Pariser-Parr-Pople Model. A Modified Random Phase Method (1972) The Journal of Chemical Physics, 57, p. 277
- Jørgensen, Oddershede, Ratner, (1974) J. Chem. Phys., 61, p. 710
- Coleman, (1963) Rev. Mod. Phys., 35, p. 668
- Oddershede, Jørgensen, (1976) J. Chem. Phys., 66, p. 1541
- Kowalewski, (1977) Progress in NMR spectroscopy, 11, p. 1. , J.W. Emsley, J. Feeney, L.H. Sutcliffe, Pergamon, Oxford
- Kowalewski, Laaksonen, (1979) J. Chem. Phys., 71, p. 2896
- Oddershede, Jørgensen, Beebe, (1975) J. Chem. Phys., 63, p. 2996
- Oddershede, Jórgensen, Beebe, (1977) Chem. Phys., 25, p. 451
- Pople, Beveridge, (1970) Approximate molecular orbital theory, , McGraw-Hill, New York
- J.C. Facelli, R.H. Contreras, D.G. de Kowalewski, V.J. Kowalewski and R.N. Piegala, J. Mol. Struct., to be published; J.C. Facelli, C.G. Giribet and R.H. Contreras, Org. Magn. Reson., to be published; de Kowalewski, Contreras, Facelli, Durán, Transmission mechanisms of inter-proton long-range couplings in substituted anisoles (1981) Organic Magnetic Resonance, 17, p. 199
- Krogh-Jespersen, Ratner, (1976) J. Chem. Phys., 65, p. 1305
- Archirel, Barbier, (1978) J. Chim. Phys., 75, p. 1003
- A.R. Engelmann and R.H. Contreras, Intern. J. Quantum Chem., to be published; Engelmann, Contreras, Facelli, (1981) Theoret. Chim. Acta, 59, p. 17
- A.R. Engelmann, G.E. Scuseria and R.H. Contreras. J. Magn. Reson., to be published; Barfield, Chakrabarti, (1969) Chem. Rev., 69, p. 757
- Lindberg, Öhrn, State vectors and propagators in many-electron theory. A unified approach (1977) International Journal of Quantum Chemistry, 12, p. 161
- Lindberg, Öhrn, Characteristics of the consistent ground state of the random phase approximation (1979) International Journal of Quantum Chemistry, 15, p. 343
- Coleman, (1965) J. Math. Phys., 6, p. 1425
- Ortiz, Weiner, Öhrn, (1981) Intern. J. Quantum Chem., 15 S, p. 113
- Sangfelt, Goscinski, Elander, Kurtz, (1981) Intern. J. Quantum Chem., 15 S, pp. 133-143
Citas:
---------- APA ----------
Scuseria, G.E. & Contreras, R.H.
(1982)
. Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions. Chemical Physics Letters, 93(5), 425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4---------- CHICAGO ----------
Scuseria, G.E., Contreras, R.H.
"Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions"
. Chemical Physics Letters 93, no. 5
(1982) : 425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4---------- MLA ----------
Scuseria, G.E., Contreras, R.H.
"Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions"
. Chemical Physics Letters, vol. 93, no. 5, 1982, pp. 425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4---------- VANCOUVER ----------
Scuseria, G.E., Contreras, R.H. Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions. Chem. Phys. Lett. 1982;93(5):425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4