Navegar

Colección

Datos Estadísticas

Artículo

Pagola, G.I.; Pelloni, S.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P. "Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene" (2005) Physical Review A - Atomic, Molecular, and Optical Physics. 72(3)
El editor solo permite decargar el artículo en su versión post-print desde el repositorio. Por favor, si usted posee dicha versión, enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

The fourth-rank hypermagnetizability tensor of a series of planar conjugated molecules-i.e., aromatic naphthalene, nonaromatic borazine, antiaromatic flattened cyclo-octatetraene, pentalene, indacene, and the 60-carbon fullerene,-has been evaluated at the coupled Hartree-Fock level of accuracy, within the conventional common-origin approach, via extended Gaussian basis sets. The theoretical predictions indicate that antiaromatic molecules are characterized by out-of-plane hypermagnetizability components much bigger than benzene's. The fullerene cage has a hypermagnetizability exceeding that of planar aromatics by three orders of magnitude. However, the experimental determination of the hypermagnetizabilities constitutes a big challenge. Chemically substituted carbon clusters seem good candidates for detection of cubic magnetic response. Understanding of the calculated hypermagnetizabilities is eased by plots of the differential electron density induced by the applied field. It is found that a strong magnetic field perpendicular to the plane of antiaromatic molecules causes a distortion of the electron charge density, which tends to break C-C double bonds. This charge stretching has a dynamical origin and may be qualitatively explained as a feedback effect due to the Lorentz force acting on the electron current density. © 2005 The American Physical Society.

Registro:

Documento: Artículo
Título:Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene
Autor:Pagola, G.I.; Pelloni, S.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.
Filiación:Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina
Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy
Palabras clave:Antiaromatic molecules; Gaussian basis sets; Planar conjugated molecules; Carbon; Current density; Magnetization; Fullerenes
Año:2005
Volumen:72
Número:3
DOI: http://dx.doi.org/10.1103/PhysRevA.72.033401
Título revista:Physical Review A - Atomic, Molecular, and Optical Physics
Título revista abreviado:Phys Rev A
ISSN:10502947
CODEN:PLRAA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v72_n3_p_Pagola

Referencias:

  • 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
  • Ramsey, N.F., (1970) Phys. Rev. A, 1, p. 1320. , PLRAAN 1050-2947 10.1103/PhysRevA.1.1320
  • Jones, M.D., Ortiz, G., Ceperley, D.M., (1999) Phys. Rev. A, 59, p. 2875. , PLRAAN 1050-2947 10.1103/PhysRevA.59.2875
  • Schmelcher, P., Ivanov, M.V., Becken, W., (1999) Phys. Rev. A, 59, p. 3424. , PLRAAN 1050-2947 10.1103/PhysRevA.59.3424
  • Schmelcher, P., Detmer, T., Cederbaum, L.S., (2000) Phys. Rev. A, 61, p. 043411. , PLRAAN 1050-2947 10.1103/PhysRevA.61.043411
  • Al-Hujaj, O.-A., Schmelcher, P., (2000) Phys. Rev. A, 61, p. 063413. , PLRAAN 1050-2947 10.1103/PhysRevA.61.063413
  • Schmelcher, P., Detmer, T., Cederbaum, L.S., (2001) Phys. Rev. A, 64, p. 023410. , PLRAAN 1050-2947 10.1103/PhysRevA.64.023410
  • Braun, M., (2002) Phys. Rev. A, 65, p. 033415. , PLRAAN 1050-2947 10.1103/PhysRevA.65.033415
  • Runge, K., Sabin, J.R., (1997) Int. J. Quantum Chem., 64, p. 495. , IJQCB2 0020-7608
  • Schmelcher, P., Cederbaum, L.S., (1997) Int. J. Quantum Chem., 64, p. 501. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:5<501::AID-QUA3>3. 0.CO;2-#
  • Kravchenko, Y.P., Liberman, M.A., (1997) Int. J. Quantum Chem., 64, p. 513. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:5<513::AID-QUA4>3. 0.CO;2-Z
  • Jones, M.D., Ortiz, G., Ceperley, D.M., (1997) Int. J. Quantum Chem., 64, p. 523. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:5<523::AID-QUA5>3. 0.CO;2-Y
  • Schmelcher, P., (1997) Int. J. Quantum Chem., 64, p. 553. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:5<553::AID-QUA6>3. 0.CO;2-V
  • Runge, K., Sabin, J.R., (1997) Int. J. Quantum Chem., 64, p. 561. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:5<561::AID-QUA7>3. 0.CO;2-U
  • Jost, R., (1997) Int. J. Quantum Chem., 64, p. 571. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:5<571::AID-QUA8>3. 0.CO;2-T
  • Maverick, A.W., Butler, L.G., (1997) Int. J. Quantum Chem., 64, p. 607. , IJQCB2 0020-7608
  • Solem, J.C., Sheppard, M.G., (1997) Int. J. Quantum Chem., 64, p. 619. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:5<619::AID- QUA13>3.0.CO;2-Y
  • Sullivan, N.S., (1997) Int. J. Quantum Chem., 64, p. 629. , IJQCB2 0020-7608
  • Schmelcher, P., Cederbaum, L.S., Kappes, U., (1994) Conceptual Trends in Quantum Chemistry, pp. 1-51. , edited by E. S. Kryachko, (Kluwer Academic, Dordrecht
  • Ruder, H., Wunner, G., Herold, H., Geyer, F., (1994) Atoms in Strong Magnetic Fields, , Springer-Verlag, Berlin
  • (1998) Atoms and Molecules in Strong External Fields, , edited by P. Schmelcher and W. Schweizer (Plenum Press, New York
  • Lai, D., (2001) Rev. Mod. Phys., 73, p. 629. , RMPHAT 0034-6861 10.1103/RevModPhys.73.629
  • Vikas, Deb, B.M., (2004) Int. J. Quantum Chem., 97, p. 701. , IJQCB2 0020-7608 10.1002/qua.10772
  • Manninen, P., Vaara, J., (2004) Phys. Rev. A, 69, p. 022503. , PLRAAN 1050-2947 10.1103/PhysRevA.69.022503
  • Reichhardt, T., (1998) Nature (London), 395, p. 529. , NATUAS 0028-0836
  • Kappes, U., Schmelcher, P., (1996) Phys. Rev. A, 53, p. 3869. , PLRAAN 1050-2947 10.1103/PhysRevA.53.3869
  • This paper reports an almost complete list of references for the hydrogen molecular ion H2+ appeared before; Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2004) Chem. Phys. Lett., 400, p. 133. , CHPLBC 0009-2614 10.1016/j.cplett.2004.10.057
  • Coskun, U.C., Wei, T.-C., Vishveshwara, S., Goldbart, P.M., Bezryadin, A., (2004) Science, 304, p. 1132. , SCIEAS 0036-8075 10.1126/science.1096647
  • Zaric, S., Ostojic, G.N., Kono, J., Shaver, J., Moore, V.C., Strano, M.S., Hauge, R.H., Wei, X., (2004) Science, 304, p. 1129. , SCIEAS 0036-8075 10.1126/science.1096524
  • 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
  • Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2005) J. Chem. Phys., 122, p. 074318. , JCPSA6 0021-9606 10.1063/1.1850099
  • Mohr, P.J., Taylor, B.N., (2000) Rev. Mod. Phys., 72, p. 351. , RMPHAT 0034-6861 10.1103/RevModPhys.72.351
  • Zaucer, M., Azman, A., (1977) Phys. Rev. A, 16, p. 475. , PLRAAN 1050-2947 10.1103/PhysRevA.16.475
  • Buckingham, A.D., (1960) Can. J. Chem., 38, p. 300. , CJCHAG 0008-4042
  • Cybulski, S.M., Bishop, D.M., (1994) J. Chem. Phys., 101, p. 424. , JCPSA6 0021-9606 10.1063/1.468151
  • Rizzo, C., Rizzo, A., Bishop, D.M., (1997) Int. Rev. Phys. Chem., 16, p. 81. , IRPCDL 0144-235X 10.1080/014423597230316
  • Soncini, A., Fowler, P.W., (2004) Chem. Phys. Lett., 400, p. 213. , CHPLBC 0009-2614 10.1016/j.cplett.2004.10.110
  • Lazzeretti, P., Malagoli, M., Zanasi, R., (1993) Z. Naturforsch., A: Phys. Sci., 48, p. 141. , ZNASEI 0932-0784
  • Zanasi, R., Lazzeretti, P., (1997) Mol. Phys., 92, p. 609. , MOPHAM 0026-8976
  • Kendall, R.A., Dunning Jr., T.H., Harrison, R.J., (1992) J. Chem. Phys., 96, p. 6796. , JCPSA6 0021-9606 10.1063/1.462569
  • Woon, D.E., Dunning Jr., T.H., (1993) J. Chem. Phys., 98, p. 1358. , JCPSA6 0021-9606 10.1063/1.464303
  • Woon, D.E., Dunning Jr., T.H., (1994) J. Chem. Phys., 100, p. 2975. , JCPSA6 0021-9606 10.1063/1.466439
  • Cuesta, I.G., Ligabue, A., De Merás, A.S., Lazzeretti, P., (2005) Chem. Phys. Lett., 401, p. 282. , CHPLBC. 0009-2614
  • Jartín, R.S., Ligabue, A., Soncini, A., Lazzeretti, P., (2002) J. Phys. Chem. A, 106, p. 11806. , JPCAFH. 1089-5639. 10.1021/jp0263267
  • Frisch, M.J., (1998); Fowler, P.W., Lazzeretti, P., Zanasi, R., (1990) Chem. Phys. Lett., 165, p. 79. , CHPLBC 0009-2614 10.1016/0009-2614(90)87015-J
  • Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2005) Chem. Phys. Lett., 408, p. 403. , CHPLBC 0009-2614 10.1016/0009-2614(90)87015-J
  • Lazzeretti, P., Malagoli, M., Zanasi, R., (1993) Nuclear Magnetic Shielding and Molecular Structure, 386, pp. 163-190. , edited by J. A. Tossell, Vol. NATO Advanced Study Institute, Series C (Kluwer Academic, Dordrecht
  • Soncini, A., Fowler, P.W., Lazzeretti, P., Zanasi, R., (2004) Chem. Phys. Lett., 401, p. 164. , CHPLBC 0009-2614
  • Feynman, R.P., Leighton, R.B., Sands, M., (1966) The Feynmam Lectures on Physics, 2. , Addison-Wesley, Reading, MA
  • Lazzeretti, P., (2000) Progress in Nuclear Magnetic Resonance Spectroscopy, 36, pp. 1-88. , edited by J. W. Emsley, J. Feeney, and L. H. Sutcliffe (Elsevier Amsterdam

Citas:

---------- APA ----------
Pagola, G.I., Pelloni, S., Caputo, M.C., Ferraro, M.B. & Lazzeretti, P. (2005) . Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene. Physical Review A - Atomic, Molecular, and Optical Physics, 72(3).
http://dx.doi.org/10.1103/PhysRevA.72.033401
---------- CHICAGO ----------
Pagola, G.I., Pelloni, S., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene" . Physical Review A - Atomic, Molecular, and Optical Physics 72, no. 3 (2005).
http://dx.doi.org/10.1103/PhysRevA.72.033401
---------- MLA ----------
Pagola, G.I., Pelloni, S., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene" . Physical Review A - Atomic, Molecular, and Optical Physics, vol. 72, no. 3, 2005.
http://dx.doi.org/10.1103/PhysRevA.72.033401
---------- VANCOUVER ----------
Pagola, G.I., Pelloni, S., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene. Phys Rev A. 2005;72(3).
http://dx.doi.org/10.1103/PhysRevA.72.033401