Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study
| Metadata Field | Value | Language |
|---|---|---|
| dc.contributor | J.V. Ortiz, jvo0001@auburn.edu | en_US |
| dc.creator | Guevara-Garcia, Alfredo | |
| dc.creator | Martinez, Ana | |
| dc.creator | Ortiz, J.V. | |
| dc.date.accessioned | 2021-01-26T18:23:53Z | |
| dc.date.available | 2021-01-26T18:23:53Z | |
| dc.date.created | 2007 | |
| dc.identifier | 10.1063/1.2409293 | en_US |
| dc.identifier.uri | https://aip.scitation.org/doi/pdf/10.1063/1.2409293 | en_US |
| dc.identifier.uri | https://aurora.auburn.edu/handle/11200/49959 | |
| dc.identifier.uri | http://dx.doi.org/10.35099/aurora-33 | |
| dc.description.abstract | Photoelectron spectra of two species, Al3O3(H2O)(2)(-) and Al3O3(CH3OH)(2)(-), that are produced by the addition of two water or methanol molecules to Al3O3- are interpreted with density-functional geometry optimizations and electron propagator calculations of vertical electron detachment energies. In both cases, there is only one isomer that is responsible for the observed spectral features. A high barrier to the addition of a second molecule may impede the formation of Al3O3N2H6- clusters in an analogous experiment with NH3. | en_US |
| dc.format | en_US | |
| dc.publisher | AIP Publishing | en_US |
| dc.relation.ispartof | Journal of Chemical Physics | en_US |
| dc.relation.ispartofseries | 0021-9606 | en_US |
| dc.rights | © 2007. This is the version of record published by AIP Publishing and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as: s: J. Chem. Phys. 126, 024309 (2007); https://doi.org/10.1063/1.2409293 Submitted: 16 October 2006 . Accepted: 16 November 2006 . Published Online: 12 January 2007 Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study: Alfredo Guevara-García, Ana Martínez, and J. V. Ortiz | en_US |
| dc.title | Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study | en_US |
| dc.type | Text | en_US |
| dc.type.genre | Journal Article, Academic Journal | en_US |
| dc.citation.volume | 126 | en_US |
| dc.citation.spage | 024309-1 | en_US |
| dc.citation.epage | 042309-6 | en_US |
| dc.description.status | Published | en_US |
| dc.description.peerreview | Yes | en_US |