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Abstract:

In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar [J. Chem. Phys. 136, 204119 (2012)10.1063/1.4721627] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation with the DIRAC program. For the halogen nucleus X, correlation effects on the non-relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2-3 in all cases. The validity of "Flygares relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed. © 2013 American Institute of Physics.

Registro:

Documento: Artículo
Título:Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
Autor:Aucar, I.A.; Gómez, S.S.; Melo, J.I.; Giribet, C.C.; Ruiz De Azúa, M.C.
Filiación:Instituto de Modelado e Innovación Tecnológica (CONICET-UNNE), Facultad de Ciencias Exactas, Naturales y Agrimensura, Avenida Libertad 5400, W3404AAS Corrientes, Argentina
Physics Department, FCEyN, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Palabras clave:Correlation effect; Nuclear magnetic shieldings; Numerical results; Quantitative result; Random phase approximations; Relativistic effects; Relativistic electron; Yield differences; Approximation algorithms; Chlorine compounds; Magnetic shielding; Molecular dynamics; Relativity; Spin dynamics; Stereochemistry; Tensors; Bromine compounds
Año:2013
Volumen:138
Número:13
DOI: http://dx.doi.org/10.1063/1.4796461
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_v138_n13_p_Aucar.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v138_n13_p_Aucar

Referencias:

  • Sundholm, D., Gauss, J., Schäfer, A., (1996) J. Chem. Phys., 105, p. 11051. , 10.1063/1.472905
  • Sauer, S.P.A., Paidarová, I., (1995) Chem. Phys., 201, p. 405. , 10.1016/0301-0104(95)00283-9
  • Gauss, J., Ruud, K., Helgaker, T., (1996) J. Chem. Phys., 105, p. 2804. , 10.1063/1.472143
  • Gauss, J., Sundholm, D., (1997) Mol. Phys., 91, p. 449. , 10.1080/002689797171346
  • Rizzo, A., Puzzarini, C., Coriani, S., Gauss, J., (2006) J. Chem. Phys., 124, p. 064302. , 10.1063/1.2165177
  • Antušek, A., Jaszuski, M., Olejniczak, M., (2011) Comput. Theor. Chem., 970, p. 54. , 10.1016/j.comptc.2011.05.026
  • Leung, F., Cooke, S.A., Gerry, M.C.L., (2006) J. Mol. Spectrosc., 238, p. 36. , 10.1016/j.jms.2006.04.006
  • Sauer, S.P.A., (2010) J. Chem. Phys., 133, p. 171101. , 10.1063/1.3497309
  • Gómez, S.S., Aucar, G.A., (2011) J. Chem. Phys., 134, p. 204314. , 10.1063/1.3587051
  • Amano, T., (2010) Astrophys. J., 716, p. 1. , 10.1088/2041-8205/716/1/L1
  • Puzzarini, C., Cazzoli, G., López, J.C., Alonso, J.L., Baldacci, A., Baldan, A., Stopkowicz, S., Gauss, J., (2011) J. Chem. Phys., 134, p. 174312. , 10.1063/1.3583498
  • Vaara, J., Lounila, J., Ruud, K., Helgaker, T., (1998) J. Chem. Phys., 109, p. 8388. , 10.1063/1.477501
  • Wasylishen, R.E., Bryce, D.L., (2002) J. Chem. Phys., 117, p. 10061. , 10.1063/1.1518683
  • Ramsey, N.F., (1950) Phys. Rev., 78, p. 699. , 10.1103/PhysRev.78.699
  • Flygare, W.H., (1964) J. Chem. Phys., 41, p. 793. , 10.1063/1.1725962
  • Flygare, W.H., (1965) J. Chem. Phys., 42, p. 1157. , 10.1063/1.1696096
  • Flygare, W.H., (1974) Chem. Rev., 74, p. 653. , 10.1021/cr60292a003
  • Forgeron, M.A.M., Wasylishen, R.E., Penner, G.H., (2004) J. Phys. Chem. A, 108, p. 4751. , 10.1021/jp031279j
  • Autschbach, J., Zheng, S., (2009) Annu. Rep. NMR Spectrosc., 67, p. 1. , 10.1016/S0066-4103(09)06701-5
  • Aucar, G.A., Romero, R.H., Maldonado, A.F., (2010) Int. Rev. Phys. Chem., 29, p. 1. , 10.1080/01442350903432865
  • Xiao, Q.S.Y., Liu, W., (2012) Theor. Chem. Acc., 131, p. 1080. , 10.1007/s00214-011-1080-z
  • Visscher, L., Enevoldsen, T., Saue, T., Jensen, H.J.A., Oddershede, J., (1999) J. Comput. Chem., 20, p. 1262. , 10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H
  • Enevoldsen, T., Rasmussen, T., Sauer, S.P.A., (2001) J. Chem. Phys., 114, p. 84. , 10.1063/1.1330206
  • Aucar, I.A., Gomez, S.S., De Azúa, M.C.R., Giribet, C.G., (2012) J. Chem. Phys., 136, p. 204119. , 10.1063/1.4721627
  • Born, M., Oppenheimer, R.J., (1927) Ann. Phys., 389, p. 457. , 10.1002/and19273892002
  • Melo, J.I., De Azúa, M.C.R., Giribet, C.G., Aucar, G.A., Romero, R.H., (2003) J. Chem. Phys., 118, p. 471. , 10.1063/1.1525808
  • http://dirac.chem.vu.nl; http://daltonprogram.org; Muenter, J.S., Klemperer, W., (1970) J. Chem. Phys., 52, p. 6033. , 10.1063/1.1672903
  • Deleeuw, F.A., Dymanus, A., (1973) J. Mol. Spectrosc., 48, p. 427. , 10.1016/0022-2852(73)90107-0
  • Dijk, F.P.V., Dymanus, A., (1969) Chem. Phys. Lett., 4, p. 170. , 10.1016/0009-2614(69)80089-8
  • Dijk, F.P.V., Dymanus, A., (1968) Chem. Phys. Lett., 2, p. 235. , 10.1016/0009-2614(68)85010-9
  • Pyykkö, P., Görling, A., Rösch, N., (1987) Mol. Phys., 61, p. 195. , 10.1080/00268978700101071
  • Van Vleck, J.H., (1951) Rev. Mod. Phys., 23, p. 213. , 10.1103/RevModPhys.23.213
  • Pachucki, K., (2005) Phys. Rev. A, 71, p. 012503. , 10.1103/PhysRevA.71.012503
  • Aucar, G.A., Saue, T., Visscher, L., Jensen, H.J.A., (1999) J. Chem. Phys., 110, p. 6208. , 10.1063/1.479181
  • Vaara, J., Pyykkö, P., (2003) J. Chem. Phys., 118, p. 2973. , 10.1063/1.1545718
  • Manninen, P., Lantto, P., Vaara, J., Ruud, K., (2003) J. Chem. Phys., 119, p. 2623. , 10.1063/1.1586912
  • Moss, R.E., (1973) Advanced Molecular Quantum Mechanics, , (Chapman and Hall, London)
  • Ruiz De Azúa, M.C., Giribet, C.G., Melo, J.I., (2011) J. Chem. Phys., 134, p. 034123. , 10.1063/1.3528717
  • Sauer, S.P.A., (1997) J. Phys. B, 30, p. 3773. , 10.1088/0953-4075/30/17/007
  • Ligabue, A., Sauer, S.P.A., Lazzeretti, P., (2003) J. Chem. Phys., 118, p. 6830. , 10.1063/1.1557918
  • Dunning, J.T.H., (1989) J. Chem. Phys., 90, p. 1007. , 10.1063/1.456153
  • Provasi, P.F., Sauer, S.P.A., (2010) J. Chem. Phys., 133, p. 054308. , 10.1063/1.3465553
  • Dyall, K.G., (2002) Theor. Chem. Acc., 108, p. 335. , 10.1007/s00214-002-0388-0
  • Dyall, K.G., (2003) Theor. Chem. Acc., 109, p. 284. , (Erratum); 10.1007/s00214-003-0433-7
  • Dyall, K.G., (2006) Theor. Chem. Acc., 115, p. 441. , http://dirac.chem.sdu.dk, (Revision). Basis set available from the Dirac website, 10.1007/s00214-006-0126-0
  • Melo, J.I., De Azúa, M.C.R., Giribet, C.G., Aucar, G.A., Provasi, P.F., (2004) J. Chem. Phys., 121, p. 6798. , 10.1063/1.1787495
  • Benran, K., (1984) (Handbook of Chemistry), 2. , 3rd. ed., edited by The Chemical Society of Japan (Maruzen, Tokyo), [in Japanese]
  • http://dirac.chem.sdu.dk; Manninen, P., Ruud, K., Lantto, P., Vaara, J., (2005) J. Chem. Phys., 122, p. 114107. , 10.1063/1.1861872
  • Manninen, P., Ruud, K., Lantto, P., Vaara, J., (2006) J. Chem. Phys., 124, p. 149901. , 10.1063/1.2181967
  • Kudo, K., Maeda, H., Kawakubo, T., Ootani, Y., Funaki, M., Fukui, H., (2006) J. Chem. Phys., 124, p. 224106. , 10.1063/1.2204606
  • Hamaya, S., Maeda, H., Funaki, M., Fukui, H., (2008) J. Chem. Phys., 129, p. 224103. , 10.1063/1.3028047
  • Provasi, P.F., Aucar, G.A., Sauer, S.P.A., (2000) J. Chem. Phys., 112, p. 6201. , 10.1063/1.481219
  • Arcisauskaite, L.H.V., Melo, J.I., Hemmingsen, L., Sauer, S.P.A., (2011) J. Chem. Phys., 135, p. 044306. , 10.1063/1.3608153
  • Brown, J., Carrington, A., (2003) Rotational Spectroscopy of Diatomic Molecules, , 1st ed. (Cambridge University Press)
  • Klauss, T., Belov, S.P., Winnewisser, G., (1998) J. Mol. Spectrosc., 187, p. 109. , 10.1006/jms1997.7465

Citas:

---------- APA ----------
Aucar, I.A., Gómez, S.S., Melo, J.I., Giribet, C.C. & Ruiz De Azúa, M.C. (2013) . Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds. Journal of Chemical Physics, 138(13).
http://dx.doi.org/10.1063/1.4796461
---------- CHICAGO ----------
Aucar, I.A., Gómez, S.S., Melo, J.I., Giribet, C.C., Ruiz De Azúa, M.C. "Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds" . Journal of Chemical Physics 138, no. 13 (2013).
http://dx.doi.org/10.1063/1.4796461
---------- MLA ----------
Aucar, I.A., Gómez, S.S., Melo, J.I., Giribet, C.C., Ruiz De Azúa, M.C. "Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds" . Journal of Chemical Physics, vol. 138, no. 13, 2013.
http://dx.doi.org/10.1063/1.4796461
---------- VANCOUVER ----------
Aucar, I.A., Gómez, S.S., Melo, J.I., Giribet, C.C., Ruiz De Azúa, M.C. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds. J Chem Phys. 2013;138(13).
http://dx.doi.org/10.1063/1.4796461