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Abstract:

In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electron-nucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)]10.1063/1.4796461, and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected. © 2013 AIP Publishing LLC.

Registro:

Documento: Artículo
Título:Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
Autor:Aucar, I.A.; Gómez, S.S.; Giribet, C.G.; Ruiz De Azúa, M.C.
Filiación:Institute for Modeling and Technological Innovation, Natural and Exact Science Faculty, Northeastern University of Argentina, Avenida Libertad 5400, W3404AAS Corrientes, Argentina
Physics Department, Universidad de Buenos Aires and IFIBA CONICET, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Palabras clave:Breit interaction; Leading orders; Numerical calculation; Relativistic correction; Relativistic effects; Relativistic theory; Second-order expressions; Theoretical study; Electrons; Spin dynamics; Tensors
Año:2013
Volumen:139
Número:9
DOI: http://dx.doi.org/10.1063/1.4819958
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v139_n9_p_Aucar

Referencias:

  • 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
  • Xiao, Y., Liu, W., (2013) J. Chem. Phys., 138, p. 134104. , 10.1063/1.4797496
  • Aucar, I.A., Gomez, S.S., Ruiz De Azúa, M.C., Giribet, C.G., (2012) J. Chem. Phys., 136, p. 204119. , 10.1063/1.4721627
  • Aucar, I.A., Gómez, S.S., Melo, J.I., Giribet, C.G., Ruiz De Azúa, M.C., (2013) J. Chem. Phys., 138, p. 134107. , 10.1063/1.4796461
  • Born, M., Oppenheimer, R.J., (1927) Ann. Phys., 389, p. 457. , 10.1002/and19273892002
  • Malkina, E., Komorovsky, S., Repisky, M., Demissie, T.B., Ruud, K., (2013) J. Phys. Chem. Lett., 4, p. 459. , 10.1021/jz302146m
  • Jensen, H.J.Aa., Bast, R., Saue, T., Visscher, L., Bakken, V., Dyall, K.G., Dubillard, S., Yamamoto, S., (2012), http://www.diracprogram.org, DIRAC, a relativistic ab initio electronic structure program, Release DIRAC12 , written by, with contributions from, (see); Van Vleck, J.H., (1951) Rev. Mod. Phys., 23, p. 213. , 10.1103/RevModPhys.23.213
  • Datta, S.N., Misra, A., (2001) J. Chem. Phys., 114, p. 1478. , 10.1063/1.1331103
  • Datta, S.N., Misra, A., (2006) J. Chem. Phys., 125, p. 084111. , 10.1063/1.2338036
  • Shabaev, V.M., (1998) Phys. Rev. A, 57, p. 59. , 10.1103/PhysRevA.57.59
  • Shabaev, V.M., (1985) Theor. Mat. Phys., 63, p. 588. , 10.1007/BF01017505
  • Sapirstein, J., Adkins, G.S., (2006) Phys. Rev. A, 73, p. 032505. , 10.1103/PhysRevA.73.012503
  • Pachucki, K., Komasa, J., (2004) Phys. Rev. Lett., 92, p. 213001. , 10.1103/PhysRevLett.92.213001
  • Visscher, L., Enevoldsen, T., Saue, T., Jensen, H.J.Aa., 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
  • Aucar, G.A., Saue, T., Visscher, L., Jensen, H.J.Aa., (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
  • Dunning, Jr.T.H., (1989) J. Chem. Phys., 90, p. 1007. , 10.1063/1.456153
  • Woon, D.E., Dunning, Jr.T.H., (1993) J. Chem. Phys., 98, p. 1358. , 10.1063/1.464303
  • 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 web site:. 10.1007/s00214-006-0126-0
  • Benran, K., (1984) Handbook of Chemistry, 2. , 3rd ed., edited by The Chemical Society of Japan (Maruzen, Tokyo), Vol
  • Moss, R.E., (1973) Advanced Molecular Quantum Mechanics, , (Chapman and Hall, London)
  • Melo, J.I., Ruiz De Azúa, M.C., Giribet, C.G., Aucar, G.A., Provasi, P.F., (2004) J. Chem. Phys., 121, p. 6798. , 10.1063/1.1787495
  • Komorovsky, S., Repisky, M., Malkina, O.L., Malkin, V.G., Ondik, I.M., Kaupp, M., (2008) J. Chem. Phys., 128, p. 104101. , 10.1063/1.2837472
  • Bethe, H.A., Salpeter, E.E., (1957) Quantum Mechanics of One- And Two-Electron Atoms, , (Springer, London)
  • Brown, J., Carrington, A., (2003) Rotational Spectroscopy of Diatomic Molecules, , 1st ed. (Cambridge University Press)
  • Muenter, J.S., Klemperer, W., (1970) J. Chem. Phys., 52, p. 6033. , 10.1063/1.1672903
  • Klauss, Th., Belov, S.P., Winnewisser, G., (1998) J. Mol. Spectrosc., 187, p. 109. , 10.1006/jms1997.7465
  • Van Dijk, F.P., Dymanus, A., (1969) Chem. Phys. Lett., 4, p. 170. , 10.1016/0009-2614(69)80089-8
  • Van Dijk, F.P., Dymanus, A., (1968) Chem. Phys. Lett., 2, p. 235. , 10.1016/0009-2614(68)85010-9

Citas:

---------- APA ----------
Aucar, I.A., Gómez, S.S., Giribet, C.G. & Ruiz De Azúa, M.C. (2013) . Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor. Journal of Chemical Physics, 139(9).
http://dx.doi.org/10.1063/1.4819958
---------- CHICAGO ----------
Aucar, I.A., Gómez, S.S., Giribet, C.G., Ruiz De Azúa, M.C. "Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor" . Journal of Chemical Physics 139, no. 9 (2013).
http://dx.doi.org/10.1063/1.4819958
---------- MLA ----------
Aucar, I.A., Gómez, S.S., Giribet, C.G., Ruiz De Azúa, M.C. "Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor" . Journal of Chemical Physics, vol. 139, no. 9, 2013.
http://dx.doi.org/10.1063/1.4819958
---------- VANCOUVER ----------
Aucar, I.A., Gómez, S.S., Giribet, C.G., Ruiz De Azúa, M.C. Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor. J Chem Phys. 2013;139(9).
http://dx.doi.org/10.1063/1.4819958