The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods
The different methods commonly used to determine vibrational corrections to the calculated coupling constants, J, are compared, with reference to the HD and HF molecules. Calculations are carried out using ab initio and semi-empirical FPT INDO methods. It is found that the dependence of J on the int...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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1979
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 04314caa a22005417a 4500 | ||
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| 001 | PAPER-1345 | ||
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| 005 | 20250205085223.0 | ||
| 008 | 190411s1979 xx ||||fo|||| 00| 0 eng|d | ||
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| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Facelli, J.C. | |
| 245 | 1 | 4 | |a The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods |
| 260 | |c 1979 | ||
| 270 | 1 | 0 | |m Facelli, J.C.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina |
| 504 | |a Kowalewski, (1977) Prog. NMR Spectrosc., 11, p. 1 | ||
| 504 | |a Ishiguro, (1958) Phys. Rev., 111, p. 203 | ||
| 504 | |a Schulman, Kaufman, (1972) J. Chem. Phys., 57, p. 2328 | ||
| 504 | |a Kowalewski, Roos, Siegbahn, Vestin, (1974) Chem. Phys., 3, p. 70 | ||
| 504 | |a Murrell, Turpin, Ditchfield, Sum-over-states calculation of the nuclear spin coupling constant of hydrogen fluoride (1970) Molecular Physics, 18, p. 271 | ||
| 504 | |a Kowalewski, Roos, (1975) Chem. Phys., 11, p. 123 | ||
| 504 | |a Solomon, Schulman, (1977) J. Am. Chem. Soc., 99, p. 7776 | ||
| 504 | |a Pople, McIver, Ostlund, (1966) Chem. Phys. Lett., 1, p. 273 | ||
| 504 | |a Pople, McIver, Ostlund, (1968) J. Chem. Phys., 49, p. 2960 | ||
| 504 | |a Maciel, McIver, Ostlund, Pople, (1970) J. Am. Chem. Soc., 92, p. 4497 | ||
| 504 | |a Wasylishen, Schaefer, INDO Molecular Orbital Calculations of Nitrogen–Proton Spin–Spin Coupling Constants Over Two and Three Bonds. Effects of Lone-pair Orientation, of Dihedral Angles, and of Protonation (1972) Canadian Journal of Chemistry, 50, p. 2989 | ||
| 504 | |a Dewar, Landman, Suck, Weiner, (1977) J. Am. Chem. Soc., 99, p. 3951 | ||
| 504 | |a Ostlund, (1972) QCPE, 9, p. 224 | ||
| 504 | |a Sutton, (1965) Tables of Interatomic Distances, , The Chemical Society, London | ||
| 504 | |a Herzberg, (1950) Spectra of Diatomic Molecules, , Van Nostrand, New York | ||
| 504 | |a Ishiguro, On the Polarizability of the Hydrogen Molecule (1952) Proceedings of the Physical Society. Section A, 65, p. 186. , Sect. A | ||
| 504 | |a Raynes, Riley, Electron-coupled nuclear spin-spin interactions in hydrogen and its isotopomers (1974) Molecular Physics, 27, p. 337 | ||
| 504 | |a Batiz-Hernandez, Bernheim, (1967) Prog. NMR Spectrosc., 3, p. 63 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The different methods commonly used to determine vibrational corrections to the calculated coupling constants, J, are compared, with reference to the HD and HF molecules. Calculations are carried out using ab initio and semi-empirical FPT INDO methods. It is found that the dependence of J on the interatomic distance given by the FPT INDO method is in marked disagreement with that predicted by ab initio methods. It is also found that vibrational corrections depend strongly on the method of vibrational averaging employed. The results display the need for experiments to determine the dependence of coupling constants on interatomic distances. © 1979. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina | ||
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 700 | 1 | |a Scuseria, G.E. | |
| 700 | 1 | |a Engelmann, A.R. | |
| 773 | 0 | |d 1979 |g v. 57 |h pp. 299-303 |k n. C |p J. Mol. Struct. |x 00222860 |w (AR-BaUEN)CENRE-222 |t Journal of Molecular Structure | |
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| 961 | |a paper_00222860_v57_nC_p299_Facelli |b paper |c PE | ||
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| 963 | |a VARI | ||