Navegar

Colección

Datos Estadísticas

Artículo

El editor permite incluir el artículo en su versión final en nuestro repositorio
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

Computational procedures, based on (i) the Ramsey common origin approach and (ii) the continuous transformation of the origin of the quantum mechanical current density-diamagnetic zero (CTOCD-DZ), were applied at the Hartree-Fock level to determine electric quadrupole polarizabilities of nuclear magnetic shielding for molecules in the presence of a nonuniform electric field with a uniform gradient. The quadrupole polarizabilities depend on the origin of the coordinate system, but values of the magnetic field induced at a reference nucleus, determined via the CTOCD-DZ approach, are origin independent for any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed. On the other hand, theoretical estimates of the induced magnetic field obtained by single-origin methods are translationally invariant only in the limit of complete basis sets. Calculations of electric quadrupole polarizabilities of nuclear magnetic shielding are reported for H2, HF, H2 O, N H3, and C H4 molecules. © 2008 American Institute of Physics.

Registro:

Documento: Artículo
Título:Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
Autor:Ferraro, M.B.; Caputo, M.C.; Pagola, G.I.; Lazzeretti, P.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Dipartimento di Chimica, Universit̀ Degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy
Palabras clave:Approximation theory; Computational methods; Current density; Electric field effects; Mathematical transformations; Polarization; Quantum theory; Electric quadrupole polarizabilities; Nuclear magnetic shielding; Magnetic shielding
Año:2008
Volumen:128
Número:4
DOI: http://dx.doi.org/10.1063/1.2826342
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v128_n4_p_Ferraro.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v128_n4_p_Ferraro

Referencias:

  • Buckingham, A.D., Pople, J.A., (1957) Proc. Cambridge Philos. Soc., 53, p. 262. , PCPSA4 0068-6735
  • Marshall, T.W., Pople, J.A., (1958) Mol. Phys., 1, p. 199. , MOPHAM 0026-8976 10.1080/00268975800100251
  • Buckingham, A.D., (1960) Can. J. Chem., 38, p. 300. , CJCHAG 0008-4042 10.1139/v60-040
  • Lazzeretti, P., (2004) Adv. Quantum Chem., 47, p. 177. , AQCHA9 0065-3276 10.1016/S0065-3276(04)47010-5
  • Day, B., Buckingham, A.D., (1976) Mol. Phys., 32, p. 343. , MOPHAM 0026-8976 10.1080/00268977600103141
  • Riley, J.P., Raynes, W.T., (1976) Mol. Phys., 32, p. 569. , MOPHAM 0026-8976 10.1080/00268977600103301
  • Fukui, H., Kitamura, Y., Miura, K., (1977) Mol. Phys., 34, p. 593. , MOPHAM 0026-8976 10.1080/00268977700101951
  • Sadlej, A.J., Raynes, W.T., (1978) Mol. Phys., 35, p. 101. , MOPHAM 0026-8976 10.1080/00268977800100071
  • Raynes, W.T., Ratcliffe, R., (1976) Mol. Phys., 37, p. 571. , MOPHAM 0026-8976 10.1080/00268977900100451
  • Volodicheva, M.I., Rebane, T.K., (1985) Teor. Eksp. Khim., 21, p. 391. , TEKHA4 0497-2627
  • Bishop, D.M., Cybulski, S.M., Pipin, J., (1991) J. Chem. Phys., 94, p. 6686. , JCPSA6 0021-9606 10.1063/1.460245
  • Bishop, D.M., Cybulski, S.M., (1993) Mol. Phys., 80, p. 209. , MOPHAM 0026-8976 10.1080/00268979300102191
  • Coriani, S., Rizzo, A., Ruud, K., Helgaker, T., (1996) Mol. Phys., 88, p. 931. , MOPHAM 0026-8976 10.1080/00268979650025984
  • Cybulski, S.M., Bishop, D.M., (1998) Mol. Phys., 93, p. 739. , MOPHAM 0026-8976 10.1080/002689798168754
  • Grayson, M., Raynes, W.T., (1994) Mol. Phys., 81, p. 533. , MOPHAM 0026-8976 10.1080/00268979400100351
  • Cybulski, S.M., Bishop, D.M., (1994) J. Chem. Phys., 101, p. 424. , JCPSA6 0021-9606 10.1063/1.468151
  • Rizzo, A., Helgaker, T., Ruud, K., Barszczewicz, A., Jaszuński, M., Jørgensen, P., (1995) J. Chem. Phys., 102, p. 8953. , JCPSA6 0021-9606 10.1063/1.468949
  • Cybulski, S.M., Bishop, D.M., (1996) Chem. Phys. Lett., 250, p. 471. , CHPLBC 0009-2614 10.1016/0009-2614(96)00004-8
  • Coriani, S., Rizzo, A., Ruud, K., Helgaker, T., (1997) Chem. Phys., 216, p. 53. , CMPHC2 0301-0104 10.1016/S0301-0104(97)00019-0
  • Jonsson, D., Norman, P., Vahtras, O., Ågren, H., (1996) Theor. Chim. Acta, 93, p. 235. , TCHAAM 0040-5744 10.1007/BF01113419
  • Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2000) J. Chem. Phys., 112, p. 6141. , JCPSA6 0021-9606 10.1063/1.481215
  • Rizzo, A., Gauss, J., (2002) J. Chem. Phys., 116, p. 869. , JCPSA6 0021-9606 10.1063/1.1425405
  • Boyd, J., Domene, C., Redfield, C., Ferraro, M.B., Lazzeretti, P., (2003) J. Am. Chem. Soc., 125, p. 9556. , JACSAT 0002-7863 10.1021/ja034855y
  • Raynes, W.T., (1993), 386, pp. 401-420. , in Nuclear Magnetic Shielding and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by J. A. Tossell (Kluwer, Dordrecht), Vol; Raynes, W.T., (1996), in Encyclopedia of Nuclear Magnetic Resonance, edited by D. M. Grant and R. K. Harris (Wiley, New York); Augspurger, J.D., Dykstra, C.E., Oldfield, E., Pearson, J.G., (1993), 386, pp. 75-94. , in Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by J. A. Tossell, (Kluwer, Dordrecht), Vol; Jameson, C.J., Dios, A.C.D., (1993), 386, pp. 95-116. , in Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by J. A. Tossell (Kluwer, Dordrecht), Vol; Dios, A.C.D., Jameson, C.J., (1994) Annu. Rep. NMR Spectrosc., 29, p. 1. , NMRPAJ 0066-4103
  • Jameson, C.J., (1997), 26, pp. 46-87. , in Specialist Periodical Reports-Nuclear Magnetic Resonance, edited by S. R. G. A. Webb (The Royal Society of Chemistry, Cambridge), Vol; Buckingham, A.D., Schaefer, T., Schneider, W.G., (1960) J. Chem. Phys., 32, p. 1227. , JCPSA6 0021-9606 10.1063/1.1730879
  • Raynes, W.T., Buckingham, A.D., Bernstein, H.J., (1962) J. Chem. Phys., 36, p. 3481. , JCPSA6 0021-9606 10.1063/1.1732483
  • Buckingham, A.D., Lawley, K.P., (1960) Mol. Phys., 3, p. 219. , MOPHAM 0026-8976 10.1080/00268976000100261
  • Batchelor, J.G., (1975) J. Am. Chem. Soc., 97, p. 3410. , JACSAT 0002-7863 10.1021/ja00845a022
  • Augspurger, J.D., Dykstra, C.E., Oldfield, E., (1991) J. Am. Chem. Soc., 113, p. 2447. , JACSAT 0002-7863 10.1021/ja00007a015
  • Augspurger, J.D., Dykstra, C.E., (1991) J. Phys. Chem., 95, p. 9230. , JPCHAX 0022-3654 10.1021/j100176a037
  • Augspurger, J.D., Pearson, J.G., Oldfield, E., Dykstra, C.E., Park, K.D., Schwartz, D., (1992) J. Mater. Res., 100, p. 342. , JMREEE 0884-2914
  • Nymand, T.M., Åstrand, P.-O., (1997) J. Chem. Phys., 106, p. 8332. , JCPSA6 0021-9606 10.1063/1.473896
  • Lazzeretti, P., (2003) J. Mol. Struct.: THEOCHEM, 633, p. 105. , THEODJ 0166-1280 10.1016/S0166-1280(03)00264-1
  • Lazzeretti, P., Ferraro, M.B., Pagola, G.I., Caputo, M.C., (2007) Theor. Chem. Acc., 118, p. 863. , TCACFW 1432-881X 10.1007/s00214-007-0359-6
  • Van Vleck, J.H., (1932), The Theory of Electric and Magnetic Susceptibilities (Oxford University Press, Oxford); Ramsey, N.F., (1950) Phys. Rev., 78, p. 699. , PHRVAO 0031-899X 10.1103/PhysRev.78.699
  • Ramsey, N.F., (1952) Phys. Rev., 86, p. 243. , PHRVAO 0031-899X 10.1103/PhysRev.86.243
  • Keith, T.A., Bader, R.F.W., (1993) Chem. Phys. Lett., 210, p. 223. , CHPLBC 0009-2614 10.1016/0009-2614(93)89127-4
  • Lazzeretti, P., Malagoli, M., Zanasi, R., (1994) Chem. Phys. Lett., 220, p. 299. , CHPLBC 0009-2614 10.1016/0009-2614(94)00158-8
  • Lazzeretti, P., (2003), 3, pp. 53-145. , in Handbook of Molecular Physics and Quantum Chemistry (Wiley, Chichester), Vol., Pt., Cha; Geertsen, J., (1991) Chem. Phys. Lett., 179, p. 479. , CHPLBC 0009-2614 10.1016/0009-2614(91)87090-X
  • London, F., (1937) J. Phys. Radium, 8, p. 397. , JPRAAJ 0368-3842 10.1051/jphysrad:01937008010039700
  • Hansen, A.E., Bouman, T.D., (1985) J. Chem. Phys., 82, p. 5035. , JCPSA6 0021-9606 10.1063/1.448625,. This is the first reference in which the reinterpretation of the GIAO acronym for gauge-including-atomic orbitals has been proposed (see footnote 6, 5047)
  • Dunning Jr., T.H., (1989) J. Chem. Phys., 90, p. 1007. , JCPSA6 0021-9606 10.1063/1.456153
  • Woon, D.E., Dunning Jr., T.H., (1995) J. Chem. Phys., 103, p. 4572. , JCPSA6 0021-9606 10.1063/1.470645
  • Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2004) J. Chem. Phys., 120, p. 9556. , JCPSA6 0021-9606 10.1063/1.1695551
  • Angeli, C., Bak, K.L., Bakken, V., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Ågren, H., (2005), DALTON, an electronic structure program, Release 2.0, Dalton, (http://www.kjemi.uio.no/software/dalton/); Ligabue, A., Sauer, S.P.A., Lazzeretti, P., (2003) J. Chem. Phys., 118, p. 6830. , JCPSA6 0021-9606 10.1063/1.1557918
  • See EPAPS Document No. E-JCPSA6-128-008803 for tables with all the results, obtained in this study and referred to in the text, in particular, the convergence test for quadrupole polarizabilities of nuclear shieldings in the water molecule. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aiorg/ pubservs/epaps.html); Mohr, P.J., Taylor, B.N., (2000) Rev. Mod. Phys., 72, p. 351. , RMPHAT 0034-6861 10.1103/RevModPhys.72.351, (), Table XXVIII
  • Mohr, P.J., Taylor, B.N., (2005) Rev. Mod. Phys., 77, p. 1. , RMPHAT 0034-6861 10.1103/RevModPhys.77.1

Citas:

---------- APA ----------
Ferraro, M.B., Caputo, M.C., Pagola, G.I. & Lazzeretti, P. (2008) . Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules. Journal of Chemical Physics, 128(4).
http://dx.doi.org/10.1063/1.2826342
---------- CHICAGO ----------
Ferraro, M.B., Caputo, M.C., Pagola, G.I., Lazzeretti, P. "Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules" . Journal of Chemical Physics 128, no. 4 (2008).
http://dx.doi.org/10.1063/1.2826342
---------- MLA ----------
Ferraro, M.B., Caputo, M.C., Pagola, G.I., Lazzeretti, P. "Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules" . Journal of Chemical Physics, vol. 128, no. 4, 2008.
http://dx.doi.org/10.1063/1.2826342
---------- VANCOUVER ----------
Ferraro, M.B., Caputo, M.C., Pagola, G.I., Lazzeretti, P. Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules. J Chem Phys. 2008;128(4).
http://dx.doi.org/10.1063/1.2826342