| dc.creator | Streit L. | |
| dc.creator | MacHado F.B.C. | |
| dc.creator | Custodio R. | |
| dc.date | 2011 | |
| dc.date | 2015-06-30T20:35:58Z | |
| dc.date | 2015-11-26T14:51:50Z | |
| dc.date | 2015-06-30T20:35:58Z | |
| dc.date | 2015-11-26T14:51:50Z | |
| dc.date.accessioned | 2018-03-28T22:03:39Z | |
| dc.date.available | 2018-03-28T22:03:39Z | |
| dc.identifier | | |
| dc.identifier | Chemical Physics Letters. , v. 506, n. 01/03/15, p. 22 - 25, 2011. | |
| dc.identifier | 92614 | |
| dc.identifier | 10.1016/j.cplett.2011.02.047 | |
| dc.identifier | http://www.scopus.com/inward/record.url?eid=2-s2.0-79953184240&partnerID=40&md5=45f1a2773d92a310b3aa025bcfdfa7a0 | |
| dc.identifier | http://www.repositorio.unicamp.br/handle/REPOSIP/108573 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/108573 | |
| dc.identifier | 2-s2.0-79953184240 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1254622 | |
| dc.description | Accurate double ionization energies (DIEs) for low-lying doubly charged states of HCl, HBr, Cl2 and Br2 were calculated using non-relativistic CASSCF/MRCI level of theory with the aug-cc-pVQZ basis set. The results are in excellent agreement with experimental data, presenting absolute average deviations lower than 0.3 eV. Some DIEs not previously assigned or well characterized are discussed. Further improvements can be reached by including relativistic effects. © 2011 Elsevier B.V. All rights reserved. | |
| dc.description | 506 | |
| dc.description | 01/03/15 | |
| dc.description | 22 | |
| dc.description | 25 | |
| dc.description | Carlson, T.A., (1975) Photoelectron and Auger Spectroscopy, , second Edn. Plenum Press New York | |
| dc.description | Siegbahn, K., (1969) ESCA Applied to Free Molecules, , Amsterdam North-Holland | |
| dc.description | Siegbahn, H., Asplund, L., Kelfve, P., (1975) Chem. Phys. Lett., 35, p. 330 | |
| dc.description | Shaw Jr., R.W., Thomas, T.D., (1975) Phys. Rev. A, 11, p. 1491 | |
| dc.description | Rye, R.R., Madey, T.E., Houston, J.E., Holloway, P.H., (1978) J. Chem. Phys., 69, p. 1504 | |
| dc.description | Moddeman, W.E., Carlson, T.A., Krause, M.O., Pullen, B.P., (1971) J. Chem. Phys., 55, p. 2317 | |
| dc.description | McConkey, A., Dawber, G., Avaldi, L., MacDonalds, M.A., King, G.C., Hall, R.I., (1994) J. Phys. B: At. Mol. Opt. Phys., 27, p. 271 | |
| dc.description | Eland, J.H.D., (2003) Chem. Phys., 294, p. 171 | |
| dc.description | Alagia, M., (2004) J. Chem. Phys., 121, p. 10508 | |
| dc.description | Alagia, M., (2004) J. Chem. Phys., 120, p. 6980 | |
| dc.description | Harper, S., Calandra, P., Price, S.D., (2001) Phys. Chem. Chem. Phys., 3, p. 741 | |
| dc.description | Prasad, S.S., Furman, D.R., (1975) J. Geophys. Res., 80, p. 1360 | |
| dc.description | Xu, D., Francisco, J.S., Huang, J., Jackson, W.M., (2002) J. Chem. Phys., 117, p. 2578 | |
| dc.description | Fleig, T., Edvardsson, D., Banks, S.T., Eland, J.H.D., (2008) Chem. Phys., 343, p. 270 | |
| dc.description | Ida, T., Ortiz, J.V., (2008) J. Chem. Phys., 129, p. 084105 | |
| dc.description | Chong, D.P., (2008) J. Chem. Phys., 128, p. 084112 | |
| dc.description | Bennett, F.R., McNab, I.R., (1996) Chem. Phys. Lett., 251, p. 405 | |
| dc.description | (2009) NIST Diatomic Spectral Database, , www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html, accessedin08/03/ | |
| dc.description | Huber, K.P., Herzberg, G., (1979) Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, , Van Nostrand Reinhold Co | |
| dc.description | Basis Sets Were Obtained from the Extensible Computational Chemistry Environment Basis Set Database, , Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information | |
| dc.description | Langhoff, S.R., Davidson, E.R., (1974) Int. J. Quantum Chem., 8, p. 61 | |
| dc.description | Rawlings, D.C., Davidson, E.R., Gouterman, E.R., (1984) Int. J. Quantum Chem., 26, p. 251 | |
| dc.description | Werner, H.-J., MOLPRO, , P.J. Knowles with contributions from J. Almlöf, R.D. Amos, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, A.W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schütz, H.Stoll, T. Thorsteinsson version 2002.6 | |
| dc.description | Banichevich, A., Peyerimhoff, S.D., Van Hemert, M.C., Fournier, P.G., (1988) Chem. Phys., 121, p. 351 | |
| dc.language | en | |
| dc.publisher | | |
| dc.relation | Chemical Physics Letters | |
| dc.rights | fechado | |
| dc.source | Scopus | |
| dc.title | Double Ionization Energies Of Hcl, Hbr, Cl2 And Br2 Molecules: An Mrci Study | |
| dc.type | Artículos de revistas | |
