Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of 31P and 1H nuclei in PH2-, PH3 and PH4+. Good agreement between theoretical and experimental data and a satisfactory degree of origin independence of computed values...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1993
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 06142caa a22007937a 4500 | ||
|---|---|---|---|
| 001 | PAPER-184 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250606092359.0 | ||
| 008 | 190411s1993 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-2042429853 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Caputo, María Cristina | |
| 245 | 1 | 0 | |a Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+ |
| 260 | |c 1993 | ||
| 270 | 1 | 0 | |m Caputo, M.C. |
| 504 | |a Fleischer, Schindler, Kutzelnigg, (1987) J. Chem. Phys., 86, p. 6337 | ||
| 504 | |a Schindler, (1988) J. Chem. Phys., 88, p. 7638 | ||
| 504 | |a Tossell, Lazzeretti, (1987) Chem. Phys. Lett., 140, p. 37 | ||
| 504 | |a Tossell, Lazzeretti, (1987) J. Chem. Phys., 86, p. 4066 | ||
| 504 | |a Lazzeretti, Zanasi, Theoretical determination of the magnetic properties of HCl, H2S, PH3, and SiH4 molecules (1980) The Journal of Chemical Physics, 72, p. 6768 | ||
| 504 | |a Chesnut, Foley, (1986) J. Chem. Phys., 85, p. 2814 | ||
| 504 | |a Höller, Lischka, Coupled-Hartree-Fock calculations of susceptibilities and magnetic shielding constants (1981) Molecular Physics, 41, p. 1041 | ||
| 504 | |a Keil, Ahlrichs, (1979) J. Chem. Phys., 71, p. 2671 | ||
| 504 | |a Galasso, (1983) Theor. Chim. Acta, 63, p. 35 | ||
| 504 | |a Ridard, Levy, Millie, Calculation of the nuclear magnetic shielding of29Si,31P,33S and35Cl using a pseudo-potential method (1978) Molecular Physics, 36, p. 1025 | ||
| 504 | |a Lazzeretti, Tossell, (1987) J. Phys. Chem., 91, p. 800 | ||
| 504 | |a Jameson, De Dios, Jameson, (1990) Chem. Phys. Lett., 167, p. 575 | ||
| 504 | |a Kutzelnigg, Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities (1980) Israel Journal of Chemistry, 19, p. 193 | ||
| 504 | |a Schindler, Kutzelnigg, Resolvent operator approach to many‐body perturbation theory. II. Open shells (1982) The Journal of Chemical Physics, 76, p. 1979 | ||
| 504 | |a Schindler, Kutzelnigg, (1983) J. Am. Chem. Soc., 105, p. 1360 | ||
| 504 | |a Schindler, Kutzelnigg, Theory of magnetic susceptibilities and N.M.R. chemical shifts in terms of localized quantities (1983) Molecular Physics, 48, p. 1360 | ||
| 504 | |a Schindler, (1987) J. Am. Chem. Soc., 109, p. 1020 | ||
| 504 | |a Lipscomb, The Chemical Shift and Other Second-Order Magnetic and Electric Properties of Small Molecules (1966) Adv. Magn. Reson., 2, p. 137 | ||
| 504 | |a Ditchfield, Self-consistent perturbation theory of diamagnetism (1974) Molecular Physics, 27, p. 789 | ||
| 504 | |a Schmidt, (1987) QCPE Bull., 7, p. 115 | ||
| 504 | |a Lazzeretti, Rossi, Taddei, Zanasi, (1982) J. Chem. Phys., 77, p. 408 | ||
| 504 | |a McLean, Chandler, (1980) J. Chem. Phys., 72, p. 5639 | ||
| 504 | |a Van Duijneveldt, (1971) IBM Res. Rep. RJ 945 | ||
| 504 | |a Lazzeretti, Zanasi, Cadioli, (1977) J. Chem. Phys., 67, p. 382 | ||
| 504 | |a Huzinaga, (1965) J. Chem. Phys., 42, p. 1293 | ||
| 504 | |a Dunning, Jr., Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen (1971) The Journal of Chemical Physics, 55, p. 3958 | ||
| 504 | |a Lazzeretti, Zanasi, (1985) Phys. Rev. A, 32, p. 2607 | ||
| 504 | |a Arrighini, Maestro, Moccia, (1968) J. Chem. Phys., 49, p. 882 | ||
| 504 | |a Gierke, Plygare, (1972) J. Am. Chem. Soc., 94, p. 7277 | ||
| 504 | |a Davies, Neumann, Wofsky, Klemperer, Radio-Frequency Spectrum of Phosphine (PH3) (1971) The Journal of Chemical Physics, 55, p. 3564 | ||
| 504 | |a Belov, Burenin, Polyansky, Shapin, (1981) J. Mol. Spectrosc., 90, p. 579 | ||
| 504 | |a Rothenberg, Young, Schaeffer, III, (1970) J. Am. Chem. Soc., 92, p. 3243 | ||
| 504 | |a Zumbulyadis, Dailey, The1H and31P N.M.R. spectra of phosphine in isotropic and nematic solvents (1974) Molecular Physics, 27, p. 633 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of 31P and 1H nuclei in PH2-, PH3 and PH4+. Good agreement between theoretical and experimental data and a satisfactory degree of origin independence of computed values has been found by adopting large polarized basis sets developed ad hoc for magnetic properties. © 1993. |l eng | |
| 536 | |a Detalles de la financiación: Consiglio Nazionale delle Ricerche | ||
| 536 | |a Detalles de la financiación: The generousa llocation of computerr esources provided by SEYCAD (Servicio de Estadisticay ComputationA utomaticad e Datos de la Armada Argentina) and financial support to the present researchf rom Argentinien CONICET (Consejo National de InvestigacionesC ientificasy Tkcni-cas), the Italian CNR (Progetto Finalizzato Sis-temi Informatici e Calcolo Paralello), the Italian | ||
| 593 | |a Departamento de Física, F.C.E. y N., Universidad de Buenos Aires, (1428) Ciudad Universitaria, Pab. I, Buenos Aires, Argentina | ||
| 593 | |a Dipartimento di Chimica dell'Università degli Studi di Modena, Via Campi 183, 41100 Modena, Italy | ||
| 700 | 1 | |a Ferraro, M.B. | |
| 700 | 1 | |a Bochicchio, Roberto Carlos | |
| 700 | 1 | |a Lazzeretti, Paolo | |
| 700 | 1 | |a Malagoli, M. | |
| 700 | 1 | |a Zanasi, R. | |
| 773 | 0 | |d 1993 |g v. 287 |h pp. 77-88 |k n. C |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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| 856 | 4 | 0 | |u https://doi.org/10.1016/0166-1280(93)87206-S |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_01661280_v287_nC_p77_Caputo |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v287_nC_p77_Caputo |y Registro en la Biblioteca Digital |
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| 963 | |a VARI | ||
| 999 | |c 61137 | ||