dc.creator | Canuto, Sylvio Roberto Accioly | |
dc.creator | Coutinho, Kaline Rabelo | |
dc.creator | CABRAL, Benedito J. C. | |
dc.creator | ZAKRZEWSKI, V. G. | |
dc.creator | ORTIZ, J. V. | |
dc.date.accessioned | 2012-04-18T23:57:02Z | |
dc.date.accessioned | 2018-07-04T14:40:05Z | |
dc.date.available | 2012-04-18T23:57:02Z | |
dc.date.available | 2018-07-04T14:40:05Z | |
dc.date.created | 2012-04-18T23:57:02Z | |
dc.date.issued | 2010 | |
dc.identifier | JOURNAL OF CHEMICAL PHYSICS, v.132, n.21, 2010 | |
dc.identifier | 0021-9606 | |
dc.identifier | http://producao.usp.br/handle/BDPI/16074 | |
dc.identifier | 10.1063/1.3431081 | |
dc.identifier | http://dx.doi.org/10.1063/1.3431081 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1612896 | |
dc.description.abstract | The experimental vertical electron detachment energy (VEDE) of aqueous fluoride, [F(-)(H(2)O)], is approximately 9.8 eV, but spectral assignment is complicated by interference between F(-) 2p and H(2)O 1b(1) orbitals. The electronic structure of [F(-)(H(2)O)] is analyzed with Monte Carlo and ab initio quantum-mechanical calculations. Electron-propagator calculations in the partial third-order approximation yield a VEDE of 9.4 eV. None of the Dyson orbitals corresponding to valence VEDEs consists primarily of F 2p functions. These results and ground-state atomic charges indicate that the final, neutral state is more appropriately described as [F(-)(H(2)O)(+)] than as [F(H(2)O)]. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3431081] | |
dc.language | eng | |
dc.publisher | AMER INST PHYSICS | |
dc.relation | Journal of Chemical Physics | |
dc.rights | Copyright AMER INST PHYSICS | |
dc.rights | openAccess | |
dc.subject | ab initio calculations | |
dc.subject | electron detachment | |
dc.subject | excited states | |
dc.subject | ground states | |
dc.subject | localised states | |
dc.subject | Monte Carlo methods | |
dc.subject | negative ions | |
dc.title | Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion | |
dc.type | Artículos de revistas | |